Datasets:
colabfit
/
COMP6v2-wB97X-631Gd

Dataset card Data Studio Files
xet
Community
1
property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
string
multiplicity
int32
software
string
method
string
energy
float64
atomic_forces
list
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
formation_energy
float64
adsorption_energy
float64
atomization_energy
float64
max_force_norm
float64
mean_force_norm
float64
energy_above_hull
float64
configuration_id
string
configuration_hash
string
structure_hash
string
cell
list
positions
list
pbc
list
chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
elements
list
elements_ratios
list
atomic_numbers
list
nsites
int32
nelements
int32
nperiodic_dimensions
int32
dimension_types
list
names
list
labels
list
property_metadata_path
string
configuration_metadata_path
string
hash
string
configuration_metadata
string
property_metadata
string
PO_4920128859969805959367542
492012885996980595936754275614238093104096851387304726464448751565578654722909397158773928316686227007022785388806148470223079376495979255598839711697687
2025-04-16T20:17:40
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-28,394.779078
[ [ 0.6165005848558303, 0.18761695974372544, 2.860521808782607 ], [ -0.8706942458826832, -0.3692639430239596, -0.5150277871057526 ], [ 1.0576434033511308, 2.072720601578003, 0.633410622827721 ], [ -1.234089075903954, -1.0450553393320472, -0.8296151432408081 ], [ 0.8169705145874252, -0.0966685291936194, 1.2871999222906574 ], [ -0.8353516385323464, 1.00744908222146, -0.031409676817272414 ], [ -0.7252713355039494, -0.9374451773901867, 0.028970545542852565 ], [ -0.7278274386153708, 0.7820502159583981, -0.9709870931968406 ], [ 0.25285052973060435, -0.9050920312366286, -1.157733307299935 ], [ 0.10381980558531424, -0.05643196590296004, -0.39460256767284674 ], [ 0.09011759313432391, 0.18459077715129277, -1.168415001224696 ], [ 1.4553313031936748, -0.8244707012586334, 0.2576877943237372 ] ]
[]
null
null
null
null
null
null
2.93221
1.540503
null
CO_8887965243522804716060538
8887965243522804716060538800910621892286497132532087905973710289411948977617233405044669077855293315074708373164778500495846767286609709498360006317772567
12413714942877384225679354127811176262218548052116363820944764815488954866612165131096943093084197682553012281103245882263948067044209533925786672851214296
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.70766019821167, 0.7666880488395691, -0.23286937177181244 ], [ 1.7388243675231934, -0.6916748285293579, 0.21869412064552307 ], [ 0.07663542777299881, -0.11730165034532547, -0.012495897710323334 ], [ -0.12993556261062622, 1.1668803691864014, 0.09327871352434158 ], [ -1.5398378372192383, 1.3889175653457642, -0.21821826696395874 ], [ -2.2578744888305664, 0.3193134069442749, 0.3700737953186035 ], [ -1.3115891218185425, -1.1175673007965088, -0.2509623169898987 ], [ 3.718130350112915, 0.38229718804359436, 0.10820457339286804 ], [ 2.4462382793426514, 1.6098883152008057, 0.48669880628585815 ], [ 2.6266536712646484, 1.0728989839553833, -1.263381838798523 ], [ -2.2233078479766846, 0.31097322702407837, 1.5058176517486572 ], [ -3.333754062652588, 0.48011523485183716, 0.023496011272072792 ] ]
[ false, false, false ]
C3H5NOS2
C3H5NOS2
A5B3C2DE
[ "C", "H", "N", "O", "S" ]
[ 0.25, 0.4166666666666667, 0.08333333333333333, 0.08333333333333333, 0.16666666666666666 ]
[ 6, 16, 6, 7, 8, 6, 16, 1, 1, 1, 1, 1 ]
12
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_012__ix_2902" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/9138/MD_9878622012698121852699138.json
null
{"cm5-atomic-charges": [-0.23145699501037598, -0.010979999788105488, 0.11648000031709671, -0.267984002828598, -0.15299099683761597, -0.03899899870157242, 0.008160999976098537, 0.10824699699878693, 0.10825300216674805, 0.11575499922037125, 0.11132500320672989, 0.13422100245952606, 3.199999991920777e-05], "hirshfeld-atomic-charges": [-0.08729399740695953, -0.0003459999861661345, 0.03510800004005432, -0.14406700432300568, -0.1362220048904419, 0.02765199914574623, -1.700000029813964e-05, 0.058348000049591064, 0.05766399949789047, 0.06103599816560745, 0.05172299966216087, 0.0764470025897026, 3.199999991920777e-05], "hirshfeld-atomic-dipoles": [[0.005456000100821257, 0.015887999907135963, -0.0321739986538887], [0.03534900024533272, 0.15257899463176727, -0.024152999743819237], [0.03070800006389618, -0.0643099993467331, -0.00992599967867136], [-0.15193800628185272, -0.05065999925136566, -0.03117400035262108], [0.057360999286174774, -0.0868690013885498, 0.06237800046801567], [-0.012842000462114811, 0.03212200105190277, -0.005164999980479479], [-0.05994899943470955, 0.03152099996805191, 0.01411100011318922], [0.14591600000858307, -0.05004600062966347, 0.05296200141310692], [-0.013137999922037125, 0.1248520016670227, 0.10209400206804276], [-0.004747000057250261, 0.06105700135231018, -0.16863000392913818], [-0.01667799986898899, -0.0007350000087171793, 0.15540899336338043], [-0.16578400135040283, 0.0337739996612072, -0.038839999586343765], [-0.150285005569458, 0.19917400181293488, 0.07689099758863449]], "hash": "9878622012698121852699138289468310699081451894707272642999215513091418391416727969998969864720044554405392218196214391858516450238259781531553346156303544", "id": "MD_9878622012698121852699138"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4920581035920949410834121
4920581035920949410834121079799197905862505887803503412328823580785350394938611149829793144261479722931837664074017808513973284485669244730686059471561829
2025-04-16T19:03:49
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-10,845.592451
[ [ -1.5558309459450554, 3.68269991905681, 2.465828793448553 ], [ -0.3758252125194717, -2.657074835717498, -0.21262651101610006 ], [ -3.5703366045385008, 1.2722315819669483, 0.1871613508748042 ], [ 1.4754657787464047, 1.7122593270262418, -0.5007340662108276 ], [ 0.41487739042304494, -0.7474804558695265, -0.3634267616696655 ], [ -1.8155676370222995, -0.9090845009890958, -0.8284871450899746 ], [ 0.2438917002922085, 0.6894346492511491, 0.49210441151925666 ], [ 1.6687524054032423, 0.024475255282391726, 0.38219207909844727 ], [ 2.3333566500665426, -2.353538060073897, 1.222661904702066 ], [ 1.0231465792020054, 0.269343961061256, -2.8753334306034013 ], [ -0.511538874379955, -1.1365465065345517, -1.0958820084702465 ], [ 0.9009387881687518, 0.20600369706969376, 0.582179688883813 ], [ -0.2313302713226986, -0.052723947582631665, 0.5443617198758529 ] ]
[]
null
null
null
null
null
null
4.697148
2.242811
null
CO_9789143528955655256936041
9789143528955655256936041332409152224801761709597236657258878457965325584849498711783116922397986599497546141640617821555349291829080117383330546616056861
3081729707527911976903372976070574825589913488258475934508794201645029966510468174215038930576730281117114220041888556725886105294514365069571712696463559
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.090400457382202, -1.0228899717330933, 0.11758796125650406 ], [ -0.6490874290466309, -0.47732266783714294, 0.01632753387093544 ], [ 0.37639862298965454, -1.387947678565979, -0.15817387402057648 ], [ 1.6382460594177246, -1.031328558921814, -0.046429041773080826 ], [ 1.8637257814407349, 0.3583824634552002, 0.08644045889377594 ], [ 1.038586974143982, 1.319006323814392, 0.1889209747314453 ], [ -0.40182775259017944, 0.944535493850708, -0.005209401715546846 ], [ -1.323007583618164, 1.7215375900268555, -0.2050902545452118 ], [ -2.9190549850463867, -0.3383670449256897, -0.48048990964889526 ], [ -2.4598276615142822, -0.9416926503181458, 1.2956901788711548 ], [ -2.052053451538086, -2.081632375717163, 0.04536309838294983 ], [ 0.10644420981407166, -2.4069223403930664, -0.48200786113739014 ], [ 2.9396231174468994, 0.525351345539093, -0.030683966353535652 ] ]
[ false, false, false ]
C5H5NO2
C5H5NO2
A5B5C2D
[ "C", "H", "N", "O" ]
[ 0.38461538461538464, 0.38461538461538464, 0.07692307692307693, 0.15384615384615385 ]
[ 6, 6, 6, 8, 6, 7, 6, 8, 1, 1, 1, 1, 1 ]
13
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_013__ix_2911" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/3455/MD_2048673747239805167043455.json
null
{"cm5-atomic-charges": [-0.21738700568675995, -0.04959399998188019, 0.04056699946522713, -0.17788000404834747, 0.218191996216774, -0.3573870062828064, 0.2791619896888733, -0.3150469958782196, 0.105103999376297, 0.0818059965968132, 0.09389299899339676, 0.14027799665927887, 0.1582140028476715, -7.699999696342275e-05], "hirshfeld-atomic-charges": [-0.099031001329422, -0.04652699828147888, 0.058646999299526215, -0.10530400276184082, 0.1545490026473999, -0.19331200420856476, 0.1941699981689453, -0.27520498633384705, 0.06553799659013748, 0.04475700110197067, 0.03727100044488907, 0.07901199907064438, 0.08535899966955185, -7.699999696342275e-05], "hirshfeld-atomic-dipoles": [[0.009681999683380127, -0.010122000239789486, -0.029525000602006912], [-0.06407400220632553, 0.0482960008084774, 0.012521999888122082], [0.1592870056629181, -0.08343499898910522, -0.01219599973410368], [-0.05936399847269058, 0.05658699944615364, 0.00774900009855628], [0.04192399978637695, -0.13426700234413147, -0.001967000076547265], [-0.1224299967288971, -0.10236400365829468, -0.00459699984639883], [0.06295999884605408, 0.04809100180864334, 0.017246000468730927], [0.021243000403046608, -0.04572499915957451, 0.007300000172108412], [-0.1137629970908165, 0.07964900135993958, -0.06935500353574753], [-0.04589100182056427, -0.004877000115811825, 0.12933899462223053], [0.007098999805748463, -0.16325999796390533, 0.0012499999720603228], [-0.03957600146532059, -0.1557530015707016, -0.05759099870920181], [0.16915500164031982, 0.034623999148607254, -0.024739999324083328], [0.026252999901771545, -0.43255698680877686, -0.02456500008702278]], "hash": "2048673747239805167043455139358917231351711365628113993240403799091377855665492518684438874867469254060021362129517858532509070199097073565882483356090408", "id": "MD_2048673747239805167043455"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4920582199791849353585906
4920582199791849353585906527217157548944105029430256871119450779335230423105647377327538750420153932140852207164352185770713836142018304868912879195991243
2025-04-16T21:26:02
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-9,703.270002
[ [ 2.57604650393536, -1.3718017603242607, 2.9675826450017655 ], [ -2.7971193414331204, 1.0593502766707206, -1.9519794362240355 ], [ -1.3435781365854862, 0.8796604500113034, 1.5442267821777795 ], [ 3.6524068203911186, -3.1741613524970567, 0.2876661635121154 ], [ -2.5326450074372193, 1.7920296532319389, -0.8806130268365906 ], [ -2.48702816413267, 4.420699310981218, 2.539955428883682 ], [ 5.73578326646423, -1.7636577247261755, -2.0584389437502493 ], [ -1.746647583570825, 1.1789929933199084, -1.5974150754831293 ], [ -0.0338077879612296, -0.2296648331182878, -0.44897610801293775 ], [ -0.6289440441243263, -0.6895644539361315, -0.4847147691736818 ], [ 0.09584739798524614, -0.1342732657495212, 0.31639592922052473 ], [ -0.4903140090622788, -1.967609319206234, -0.2336895639726648 ] ]
[]
null
null
null
null
null
null
6.344042
3.054212
null
CO_6217807285403233405842543
6217807285403233405842543965529364899336458812283279508365841561939683571097495884669624570183048330060799174355375167476840311032313339922356635495496745
11985333401486237639269317589566266484386621720828406800538230774717541045086891694448954562403185309850297724282761081588083198826187971881124925583621984
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.4646713733673096, 0.08596093207597733, -0.1676529198884964 ], [ 1.5616496801376343, -0.7214457988739014, 0.22947175800800323 ], [ 0.2188146412372589, -0.22675926983356476, -0.20670366287231445 ], [ -0.1754295825958252, 1.2019379138946533, 0.22176647186279297 ], [ -1.2265080213546753, 1.7351303100585938, -0.07365201413631439 ], [ -0.8616674542427063, -1.2207846641540527, -0.13731969892978668 ], [ -2.0920777320861816, -0.9412633776664734, 0.1428697407245636 ], [ 3.484405994415283, -0.26956772804260254, 0.3150695860385895 ], [ 2.344202756881714, 1.0869771242141724, -0.5810654759407043 ], [ 0.607825517654419, 1.7159570455551147, 0.8442023992538452 ], [ -1.844862461090088, 1.2054649591445923, -0.6871006488800049 ], [ -0.2980896830558777, -2.1198861598968506, -0.17863954603672028 ] ]
[ false, false, false ]
C3H5N3O
C3H5N3O
A5B3C3D
[ "C", "H", "N", "O" ]
[ 0.25, 0.4166666666666667, 0.25, 0.08333333333333333 ]
[ 6, 7, 7, 6, 7, 6, 8, 1, 1, 1, 1, 1 ]
12
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_012__ix_555" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/9321/MD_8678830116221541177449321.json
null
{"cm5-atomic-charges": [0.03154100105166435, -0.25912898778915405, -0.23250600695610046, 0.20190900564193726, -0.5384690165519714, 0.22125600278377533, -0.3147979974746704, 0.13188299536705017, 0.13864099979400635, 0.13617700338363647, 0.32892799377441406, 0.1546120047569275, 4.5000000682193786e-05], "hirshfeld-atomic-charges": [0.02284500002861023, -0.12577199935913086, -0.08808399736881256, 0.10221099853515625, -0.24056600034236908, 0.18403400480747223, -0.273391991853714, 0.07645300030708313, 0.07372800260782242, 0.06555899977684021, 0.1322609931230545, 0.07076799869537354, 4.5000000682193786e-05], "hirshfeld-atomic-dipoles": [[0.061473000794649124, 0.07833400368690491, -0.06709799915552139], [-0.1104390025138855, 0.10391200333833694, -0.05761399865150452], [0.02682499960064888, -0.0016129999421536922, 0.08775199949741364], [0.09541799873113632, -0.06889999657869339, 0.026353999972343445], [-0.06449300050735474, -0.15502899885177612, -0.10451699793338776], [0.005913999862968922, -0.03079799935221672, -0.051920998841524124], [0.05077499896287918, 0.021057000383734703, -0.0011289999820291996], [0.12899400293827057, -0.04844899848103523, 0.07092799991369247], [0.005253999959677458, 0.149851992726326, -0.05891700088977814], [0.08390499651432037, 0.08797699958086014, 0.08424600213766098], [-0.1213349997997284, -0.05358000099658966, -0.13969899713993073], [0.06808199733495712, -0.13603000342845917, -0.0070940000005066395], [0.23037299513816833, -0.053266000002622604, -0.21870799362659454]], "hash": "8678830116221541177449321612324073327649178812024406531838300654837763554517785911898249775516509484820575582929755737345340789918816454257702785392169955", "id": "MD_8678830116221541177449321"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4920620676436331845657268
4920620676436331845657268177453171558762089966885252802128135755177158493069800272918696669306481017146731919176385865219197874756785497738949285535982041
2025-04-16T16:28:13
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-9,405.746059
[ [ -0.3012679053122637, -0.1289805823568028, 0.3191914943523287 ], [ 0.29653994325843763, -0.20828303388578262, 0.21149520565882568 ], [ 0.09686327423496022, -0.1596429350565699, -0.21165331800353585 ], [ 0.2081321441758284, 0.01111466395189127, 0.007767626105847646 ], [ 0.3182722937023875, -0.057717050024091034, -0.07120045465584307 ], [ -0.06404003592910189, 0.24691038148152622, -0.05957588377755931 ], [ -0.032266588578088, 0.014640918966505977, 0.045550296862304676 ], [ 0.1916710879886881, -0.15128557369529846, -0.06290880026391725 ], [ 0.06643365510109243, 0.06108096048345435, -0.04151202990340479 ], [ -0.03969025016692791, 0.12327089951288485, -0.25148813807500653 ], [ -0.22894132785636587, 0.16178201337421375, -0.29867639861924905 ], [ -0.1017002663953786, 0.13041398391621176, 0.2534375145243497 ], [ -0.12971940720718078, 0.1582901989232248, 0.29433034921725537 ], [ -0.2980381204474474, -0.06270946821594195, -0.05280711875610429 ], [ 0.017751508183093227, -0.13888537420760397, -0.08195034545824714 ] ]
[]
null
null
null
null
null
null
0.457473
0.279679
null
CO_1537440656336273384844256
1537440656336273384844256081023219984602354229026812706995330174243788164669940374579649361918299701275185061958987875748904238883612016062764701883595612
5087935485246699639208151486535335783996535932516264269413656382230848264246327881006255419569975422123628821880242474778311186635357650856715135964334163
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.735671281814575, -0.4619607925415039, -0.15083381533622742 ], [ -1.2773113250732422, -0.755776047706604, 0.17772100865840912 ], [ -0.5407351851463318, 0.5189231038093567, 0.5165621638298035 ], [ -0.08349039405584335, 1.3199913501739502, -0.555164098739624 ], [ 0.8990199565887451, 0.722057044506073, 0.2899775505065918 ], [ 1.7086666822433472, -0.3689870834350586, -0.35066506266593933 ], [ 2.7309958934783936, -0.8016027212142944, 0.12114317715167999 ], [ -3.2342729568481445, 0.13466627895832062, 0.6312826871871948 ], [ -3.313814163208008, -1.385832667350769, -0.27308228611946106 ], [ -2.7979490756988525, 0.10738829523324966, -1.0746186971664429 ], [ -1.1638562679290771, -1.4359900951385498, 1.045729160308838 ], [ -0.8004471659660339, -1.2536954879760742, -0.6841256022453308 ], [ -0.9841254949569702, 1.0939701795578003, 1.320603609085083 ], [ 1.4931257963180542, 1.3904496431350708, 0.9248102903366089 ], [ 1.2974821329116821, -0.7236025333404541, -1.3150030374526978 ] ]
[ false, false, false ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_015__ix_3152" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/8310/MD_1249177354583110224118310.json
null
{"cm5-atomic-charges": [-0.25015899538993835, -0.16387799382209778, 0.00164899998344481, -0.26275500655174255, -0.008071999996900558, 0.13742800056934357, -0.30323898792266846, 0.09015099704265594, 0.09317299723625183, 0.09692399948835373, 0.10009799897670746, 0.10054600238800049, 0.12049400061368942, 0.13160400092601776, 0.11592300236225128, -0.00011300000187475234], "hirshfeld-atomic-charges": [-0.10176499933004379, -0.06014399975538254, 0.040178000926971436, -0.19016699492931366, 0.023067999631166458, 0.14922000467777252, -0.24948400259017944, 0.03965499997138977, 0.04275200143456459, 0.04353699833154678, 0.046643998473882675, 0.04326799884438515, 0.05453699827194214, 0.06749700009822845, 0.0510919988155365, -0.00011300000187475234], "hirshfeld-atomic-dipoles": [[0.007482999935746193, -0.0050849998369812965, -0.0003319999959785491], [-0.019686000421643257, -0.005086999852210283, 0.006211999803781509], [-0.052724000066518784, 0.011745000258088112, 0.009929000400006771], [0.011955000460147858, -0.04990699887275696, 0.06509999930858612], [0.05187999829649925, 0.033932000398635864, -0.008395000360906124], [-0.008427999913692474, 0.0037720000836998224, -0.02397100068628788], [-0.03534799814224243, 0.01888900063931942, -0.012985999695956707], [-0.07211700081825256, 0.07988200336694717, 0.10354200005531311], [-0.08116400241851807, -0.13093599677085876, -0.017217999324202538], [-0.01245800033211708, 0.07994300127029419, -0.134210005402565], [0.013881999999284744, -0.09264100342988968, 0.11996100097894669], [0.048096999526023865, -0.0742190033197403, -0.11537999659776688], [-0.06311800330877304, 0.08106999844312668, 0.12136399745941162], [0.09208899736404419, 0.1009330004453659, 0.09614100307226181], [-0.033987998962402344, -0.047547999769449234, -0.1205039992928505], [-0.15364700555801392, 0.0047439998015761375, 0.08925499767065048]], "hash": "12491773545831102241183104230940212783583102893160577303098089201174325493373904285228269017725891878915546252881663784782601316877263243034570935541117291", "id": "MD_1249177354583110224118310"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4920175586954397139279278
4920175586954397139279278140612610016384122734380280562315997633466524736833261886179686256663824305920103305520994880201707740108259889809649166663989593
2025-04-16T18:24:27
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-31,525.906993
[ [ -0.3620064115379734, 0.46497629674620294, -0.11300615435416717 ], [ 0.009126684420470902, -1.8434207522693824, 0.43157183908311497 ], [ 0.4289069656265267, 1.7007673801947532, -0.3059723494536213 ], [ -1.3883177212068354, -3.3021208950538594, 2.8968427917027277 ], [ -1.0070484667469963, 0.6913611920376321, -0.19910663841447496 ], [ -0.06899380668936392, 1.6128052176765864, -2.3833259291027646 ], [ 1.0188308395234087, 0.35455683399521315, -2.1531244922359765 ], [ -0.2932656061413372, -1.725234118786995, 1.630135993129945 ], [ -1.1216702104544691, -1.236632862522423, 0.40116049194805087 ], [ 4.706165003780264, 0.31229816105608926, 1.2684214774064244 ], [ -0.3804183520578533, 0.18466238260568907, 0.21810319419704868 ], [ 0.46333891277573896, -1.5793466282666957, -2.5290646080045134 ], [ -1.172362057077224, 1.870159199561708, -0.11739091454419494 ], [ -2.8243443662247945, 0.0885329407332229, 2.5620200965541398 ], [ 1.4748293759253817, -0.4609389706305147, -1.2746521022855823 ], [ 0.6452505739415563, 0.9868653334443316, 1.8676553528463102 ], [ 0.79230640799701, -1.0445008437234147, 0.20570099264568498 ], [ 0.07710960259627128, 0.7623677506285005, -0.5149868334995574 ], [ 0.45120002061074144, -0.3062905255215546, -1.2956517734543413 ], [ -0.039864667292817436, 2.1528773514144324, -0.3871758491355246 ], [ -0.566829334537959, 0.3169769331658406, -0.19522459894603975 ], [ 0.23430581944410533, -0.28744441595381853, 2.1726027977567726 ], [ -1.156404545245464, -0.04838502261290385, -1.5414234875596577 ], [ -0.7493281832381464, 0.5473118493914343, 0.06253526966978845 ], [ -0.39385336503674045, 1.097422127625997, 0.3720696198444219 ], [ 0.4951559113472023, 0.6928341533614413, 1.2406268528295756 ], [ 0.26316229804297, -0.9274855442003964, -0.12179284433087942 ], [ 0.4650187202219274, -1.0749743815451143, -2.1975482069639987 ] ]
[]
null
null
null
null
null
null
4.884098
1.996493
null
CO_2463459814932384163552751
2463459814932384163552751421315499980327324323542585828650442248706601893317683499327851542584129705537801391556704682600786532073674222613565502641497927
9739859592161559911219500607811396881925280215664949663237882467337197746968812366137729228362184965238854737794343811391598737558289859273456693887008213
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 4.882326126098633, 0.5664750337600708, -0.5369999408721924 ], [ 3.8210840225219727, 0.1712891012430191, -0.12367118895053864 ], [ 3.226844072341919, 0.2884345054626465, 1.2955764532089233 ], [ 2.0895352363586426, -0.6534322500228882, 1.2947611808776855 ], [ 1.7174192667007446, -0.962962806224823, -0.14376436173915863 ], [ 2.9877500534057617, -0.7619196772575378, -0.800111711025238 ], [ 0.5553282499313354, 0.0031942366622388363, -0.6072689294815063 ], [ 0.8113332986831665, 1.0664863586425781, -1.2166593074798584 ], [ -0.7465910911560059, -0.4221629202365875, -0.5152574777603149 ], [ -1.3539364337921143, -1.644062876701355, 0.21781867742538452 ], [ -3.1008379459381104, -1.4996548891067505, 0.35425877571105957 ], [ -3.116339921951294, -0.249747633934021, -0.9340363144874573 ], [ -1.7671862840652466, 0.5107940435409546, -0.8785558938980103 ], [ -1.9476860761642456, 1.6155668497085571, 0.16890397667884827 ], [ -2.855968952178955, 2.4395813941955566, 0.21002955734729767 ], [ -1.334323763847351, 1.2869595289230347, 1.3185920715332031 ], [ 2.828333854675293, 1.3487154245376587, 1.39015531539917 ], [ 3.9248528480529785, -0.002084452426061034, 2.102245330810547 ], [ 1.2819101810455322, -0.3199753165245056, 2.021968364715576 ], [ 2.371864080429077, -1.7228984832763672, 1.7055840492248535 ], [ 1.4712508916854858, -2.0313398838043213, -0.22655454277992249 ], [ 2.958451271057129, -0.6475750207901001, -1.864300012588501 ], [ -0.8424838781356812, -1.6492313146591187, 1.2665371894836426 ], [ -0.9442859292030334, -2.557448625564575, -0.2820139527320862 ], [ -4.024115085601807, 0.3045493960380554, -0.8637014031410217 ], [ -3.2244691848754883, -0.7799502611160278, -1.9472763538360596 ], [ -1.6034353971481323, 1.1067419052124023, -1.7943854331970215 ], [ -1.6498883962631226, 1.8830957412719727, 2.092904567718506 ] ]
[ false, false, false ]
C9H12N2O4S
C9H12N2O4S
A12B9C4D2E
[ "C", "H", "N", "O", "S" ]
[ 0.32142857142857145, 0.42857142857142855, 0.07142857142857142, 0.14285714285714285, 0.03571428571428571 ]
[ 8, 6, 6, 6, 6, 7, 6, 8, 7, 6, 16, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
28
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_028__ix_342" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7150/MD_8507341903768505253417150.json
null
{"cm5-atomic-charges": [-0.3433170020580292, 0.2884320020675659, -0.1510390043258667, -0.1493220031261444, 0.026629000902175903, -0.4748460054397583, 0.2830739915370941, -0.3543730080127716, -0.32936400175094604, -0.05206900089979172, -0.038662999868392944, -0.1260489970445633, 0.045499999076128006, 0.28053998947143555, -0.35323500633239746, -0.36551299691200256, 0.11499100178480148, 0.11762499809265137, 0.09692099690437317, 0.08835099637508392, 0.11653400212526321, 0.32465898990631104, 0.10871600359678268, 0.10960099846124649, 0.1251789927482605, 0.1013220027089119, 0.14127400517463684, 0.36868101358413696, 0.00023600000713486224], "hirshfeld-atomic-charges": [-0.30205100774765015, 0.2011280059814453, -0.06358999758958817, -0.06508400291204453, 0.021133000031113625, -0.15809699892997742, 0.1835229992866516, -0.31521299481391907, -0.1029520034790039, 0.001246000058017671, -0.01608099974691868, -0.04837999865412712, 0.03196299821138382, 0.2251559942960739, -0.30525699257850647, -0.19279399514198303, 0.06171000003814697, 0.06231300160288811, 0.04510800167918205, 0.040024999529123306, 0.04596500098705292, 0.1537490040063858, 0.05125899985432625, 0.04905499890446663, 0.06231499835848808, 0.04994399845600128, 0.06933899968862534, 0.21480399370193481, 0.00023600000713486224], "hirshfeld-atomic-dipoles": [[-0.04472300037741661, -0.02605699934065342, 0.020013999193906784], [-0.028836000710725784, 0.033139001578092575, -0.010867999866604805], [0.0330360010266304, 0.015286000445485115, 0.011667000129818916], [-0.001762000028975308, 0.021028999239206314, -0.006328999996185303], [-0.00964100006967783, 0.005152000114321709, -0.049205001443624496], [-0.052390001714229584, 0.07011300325393677, -0.042357999831438065], [0.00266100000590086, -0.027032999321818352, 0.039037998765707016], [-0.029278000816702843, -0.05590000003576279, 0.019207999110221863], [-0.008295999839901924, -0.016019999980926514, 0.03670800104737282], [-0.0030350000597536564, 0.018005000427365303, -0.0382860004901886], [0.015584000386297703, 0.017916999757289886, -0.06662999838590622], [-0.005249999929219484, 0.032531000673770905, -0.004627999849617481], [0.02270600013434887, -0.010967999696731567, -0.02609499916434288], [0.11142800003290176, 0.04648999869823456, -0.005384999793022871], [0.026131000369787216, -0.04526999965310097, 0.007792999967932701], [-0.07191900163888931, 0.08853299915790558, 0.020169999450445175], [-0.054134998470544815, 0.14721299707889557, 0.013956000097095966], [0.10136199742555618, -0.05019399896264076, 0.12344899773597717], [-0.08315099775791168, 0.04451499879360199, 0.11220099776983261], [0.03012399934232235, -0.12947599589824677, 0.045600999146699905], [-0.017350999638438225, -0.14866000413894653, -0.011411000043153763], [-0.0009640000062063336, 0.011602000333368778, -0.21104499697685242], [0.06640200316905975, -0.020320000126957893, 0.1290999948978424], [0.06213200092315674, -0.13310299813747406, -0.06296499818563461], [-0.16338300704956055, 0.07525099813938141, -0.008655999787151814], [-0.02605300024151802, -0.058809999376535416, -0.14341500401496887], [-0.0035470000002533197, 0.09258799999952316, -0.13954299688339233], [-0.04670799896121025, 0.11146599799394608, 0.1826159954071045], [-0.1788560003042221, 0.10901899635791779, -0.06529799848794937]], "hash": "8507341903768505253417150380907024209723569498064723725962786353274152366511793101276710507962666476044879320213627597151332991979938281197023725730556113", "id": "MD_8507341903768505253417150"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4920871964273393510992322
4920871964273393510992322144556334991972528968900043784347867913244213708858238277744883417762569570754889216284886539911114464424789681342822181310923841
2025-04-17T17:45:49
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-12,039.965417
[ [ 0.2467864309320828, -1.529297266683706, -0.36207835911717395 ], [ -0.34513504634024966, 0.4500632032427323, -0.053657511138705954 ], [ 0.6841800177394344, -0.7251114745213509, 0.12348498094130916 ], [ 0.39251639198696797, 0.048404568076256586, 0.19126802695543868 ], [ -0.9271541646492777, 0.5462980448974792, -0.7764659281908747 ], [ 0.13823300556238366, 1.1440907892916383, -0.41034296963810035 ], [ -0.24880707071101804, -0.4611614277809981, -0.9421143953479977 ], [ 0.5094944886053485, 0.029775834472096648, -0.476761102410112 ], [ -0.6343750599795547, 0.024303526053690985, 1.3042831514412225 ], [ -1.0739280371808901, 0.17373701979258244, 0.7924360099413678 ], [ 0.12515081195568037, 0.48964461020458133, 0.334275903683695 ], [ -0.490174371456997, 0.06883920429171934, 0.31190132162576123 ], [ -0.3524342410246175, 0.571108682274417, -0.8365193231604705 ], [ 0.05139478004691126, -0.14963624069926454, 0.4853009936900844 ], [ -0.05588689773337732, 0.343493024677995, 0.2740018762292384 ], [ -0.48613669054521547, -0.276084123815513, 0.37876925981631127 ], [ 0.1631037048493973, 0.16374038643877922, 0.11073436962634944 ], [ 0.054936025196466835, -0.42893033148352666, 0.44011147693730646 ], [ 0.04679516864764966, 0.13785097886894981, 0.3705490651589577 ], [ 1.281522677946696, -0.42277276925700524, 0.27010776102234274 ], [ -0.9025075951229015, 0.6437011287170682, 0.05855519243800793 ], [ -0.014616507728159756, -1.905014367765041, -1.1695864365543776 ], [ 1.8370423294747973, 1.0629569310143292, -0.4182532245654001 ] ]
[]
null
null
null
null
null
null
2.235448
0.990266
null
CO_6516472533081736033617292
6516472533081736033617292098393041783613686542661028910645396150238274987346181859474776180871359490875783795890103759945820411928397473977297896004540478
5984097024475371645324549428781764844308050253731612253165432558910707398108373056701316168947176295853823667112242397126968129807018245855990394433334481
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.8965187072753906, 2.3165552616119385, 0.4861242473125458 ], [ 0.19756898283958435, 1.3239861726760864, -0.4661734402179718 ], [ 0.5950605869293213, -0.07689808309078217, -0.753157913684845 ], [ -0.5516881942749023, 0.199057936668396, 0.09408050030469894 ], [ -1.8240004777908325, -0.1457180678844452, -0.47279971837997437 ], [ -2.6233301162719727, -1.301194429397583, 0.09069736301898956 ], [ -3.096085786819458, 0.1353229135274887, 0.32170534133911133 ], [ 1.8377494812011719, -0.7045153975486755, -0.15133583545684814 ], [ 1.8137208223342896, -1.0451022386550903, 1.3257542848587036 ], [ 2.8119258880615234, -0.9192153811454773, -0.8682970404624939 ], [ 0.1667954921722412, 3.1000800132751465, 0.6535406708717346 ], [ 1.8170018196105957, 2.6957011222839355, -0.003516870317980647 ], [ 1.177890419960022, 1.8165560960769653, 1.4525201320648193 ], [ -0.24229514598846436, 1.813438892364502, -1.3583768606185913 ], [ 0.42472848296165466, -0.4636531472206116, -1.7719112634658813 ], [ -1.8266582489013672, 0.04276953637599945, -1.5659469366073608 ], [ -3.1810553073883057, -1.9525206089019775, -0.5850047469139099 ], [ -2.147435188293457, -1.7690479755401611, 0.9295956492424011 ], [ -2.9356181621551514, 0.5251786112785339, 1.3115407228469849 ], [ -4.050745010375977, 0.4969734847545624, -0.15555551648139954 ], [ 2.721097946166992, -1.6787123680114746, 1.5285083055496216 ], [ 1.8342477083206177, -0.06903259456157684, 1.9773393869400024 ], [ 0.8252418637275696, -1.6120306253433228, 1.5901941061019897 ] ]
[ false, false, false ]
C8H13NO
C8H13NO
A13B8CD
[ "C", "H", "N", "O" ]
[ 0.34782608695652173, 0.5652173913043478, 0.043478260869565216, 0.043478260869565216 ]
[ 6, 6, 6, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
23
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_023__ix_1956" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5706/MD_1936221940077984799415706.json
null
{"cm5-atomic-charges": [-0.23523199558258057, 0.010021000169217587, -0.0017719999887049198, -0.3994140028953552, 0.005206999834626913, -0.18977999687194824, -0.18794600665569305, 0.19298399984836578, -0.22358599305152893, -0.3257899880409241, 0.10041999816894531, 0.09849900007247925, 0.09531500190496445, 0.11063800007104874, 0.12261299788951874, 0.10238499939441681, 0.10685800015926361, 0.10803499817848206, 0.10658299922943115, 0.10188800096511841, 0.10109899938106537, 0.10092200338840485, 0.1001340001821518, 8.099999831756577e-05], "hirshfeld-atomic-charges": [-0.09710299968719482, 0.014911999925971031, -0.0072639998979866505, -0.16599099338054657, 0.004941999912261963, -0.08795300126075745, -0.09039799869060516, 0.16809000074863434, -0.10426899790763855, -0.27870500087738037, 0.046546000987291336, 0.04858199879527092, 0.04431699961423874, 0.047616999596357346, 0.05624900013208389, 0.03696399927139282, 0.05367499962449074, 0.048594001680612564, 0.04821300134062767, 0.05337600037455559, 0.04987499862909317, 0.056088000535964966, 0.05372399836778641, 8.099999831756577e-05], "hirshfeld-atomic-dipoles": [[-0.003335000015795231, 0.013182000257074833, -0.0036440000403672457], [-0.003575999988242984, 0.06834100186824799, 0.012137000449001789], [0.017277000471949577, -0.05860099941492081, -0.017461000010371208], [-0.05969899892807007, 0.00467800023034215, -0.11309000104665756], [0.06592299789190292, 0.01537999976426363, 0.0003490000090096146], [-0.016919000074267387, -0.06501200050115585, 0.0022879999596625566], [-0.039452001452445984, 0.03145800158381462, 0.017021000385284424], [-0.021215999498963356, -0.004311999771744013, 0.007395000196993351], [0.00572500005364418, -0.0007389999809674919, -0.009225999936461449], [-0.0437299981713295, 0.011789999902248383, 0.031491998583078384], [-0.11243899911642075, 0.11337500065565109, 0.020410999655723572], [0.1298999935388565, 0.0528779998421669, -0.07081100344657898], [0.03706600144505501, -0.04757000133395195, 0.12607499957084656], [-0.04995400086045265, 0.0755700021982193, -0.11766800284385681], [-0.017040999606251717, -0.059668999165296555, -0.14271600544452667], [-0.0018660000059753656, 0.022974999621510506, -0.1385429948568344], [-0.08588600158691406, -0.10207600146532059, -0.10033000260591507], [0.06692899763584137, -0.07667899876832962, 0.12740899622440338], [0.01719300076365471, 0.062056999653577805, 0.15398800373077393], [-0.14029400050640106, 0.05201900005340576, -0.06080399826169014], [0.12741200625896454, -0.09147199988365173, 0.030386999249458313], [0.011123999953269958, 0.11390399932861328, 0.08686999976634979], [-0.1164499968290329, -0.08387500047683716, 0.036277998238801956], [-0.23330900073051453, 0.04760099947452545, -0.12219200283288956]], "hash": "1936221940077984799415706355568265701373479140069058413734694085467526793599642998305670070109363183029608764065897260843576395721049604791561744625094738", "id": "MD_1936221940077984799415706"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4920798058699989334631880
4920798058699989334631880897614029439112141392626855717017906315374915852305317704763485523297168134232461581943560677386237567162165274220085447064424790
2025-04-16T20:46:51
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-16,222.589299
[ [ 1.1936427267518568, -0.5742336248936706, 0.4617784181872033 ], [ 1.9786256365321095, 0.9416691769360938, 0.7592803657099779 ], [ -1.8890793601426261, -1.0199758172015632, 2.7321908454013015 ], [ 1.1983915204048736, 0.6291120147319138, -0.4049177318906766 ], [ 1.5399398316678943, 2.372068553174087, -3.891296909471274 ], [ -2.2159996312205443, 0.6925305492759103, 1.5574114104851269 ], [ 0.35122012879343056, -1.3002664541841005, -0.6726944065524685 ], [ 1.3403544592819898, -0.07273002496346313, 1.1734014068898948 ], [ -2.170006906797748, 1.9933543374373894, 1.6999688862442597 ], [ -0.8296651188048036, 0.03635458401084709, -2.3688421388721568 ], [ -2.6967613130081127, -2.4583456369898222, -0.8322406850161991 ], [ 0.9884838118515397, 1.9803225755610874, -0.4041050967816084 ], [ -1.1749153725050554, 0.14596643265105297, -2.3898428237440394 ], [ 0.2770975988559529, 1.8948071882724573, 1.5871521423187451 ], [ -2.031658934629854, -0.6245715877559617, 1.264835502606538 ], [ -0.35418366453282213, -0.3235550808183614, -3.040804651769355 ], [ 0.057839980534766286, 0.1856005775179095, -0.3696783448609048 ], [ 0.8782671150678565, 0.5183095495982337, -1.5896423040419736 ], [ 1.0556450903834937, -0.7938432326176086, 2.3582825961737948 ], [ -1.1751958641593674, -0.7852623877314411, 0.44261745242926376 ], [ -1.0203115556761138, -0.5463437629083555, 0.8725286430552271 ], [ -0.1268003096784719, -1.5713106994946424, -1.6035206093968297 ], [ 0.34126062231653076, 0.25339876572244846, -0.6216584584043933 ], [ -0.10759213069754871, -0.23341039013241358, 1.5070775024353305 ], [ 0.754046261686517, 2.1656110845723835, 0.23417951203489945 ], [ 1.2422858793617293, -1.430689295331355, -1.2663393311904623 ], [ 1.7779531689164105, -0.4892564125933823, 1.6737346548856342 ], [ -0.08284153622375316, 0.32184009787378254, -0.04933521406802814 ], [ -0.09769681063530906, -1.6010892424547725, 0.5653477060524428 ], [ 0.9976545812705111, -0.30606178341170465, 0.6151316294725069 ] ]
[]
null
null
null
null
null
null
4.810438
2.163582
null
CO_7340023288051911934304137
7340023288051911934304137027687543608468458738093739246185687808373928118757259697887930327168905399157270140066275717238998068049774708614691373749524801
6070124344154014878540866674652293647021928574891654707019340771867515663249337724966791134540095275892203431496771667177441958131975768250093698779768171
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 4.079418659210205, -1.0400840044021606, -0.2772783637046814 ], [ 2.8734357357025146, -0.23556675016880035, -0.47737768292427063 ], [ 1.5858445167541504, -0.8188509941101074, -0.3602321147918701 ], [ 1.004860281944275, 0.5437914729118347, 0.11929399520158768 ], [ 0.6194119453430176, 1.4683364629745483, -1.0146452188491821 ], [ 0.1614910066127777, 0.5204610824584961, 1.3531743288040161 ], [ -1.319527506828308, 0.15183418989181519, 1.0331599712371826 ], [ -1.3441040515899658, -1.1230326890945435, 0.27379390597343445 ], [ -2.6437931060791016, -1.5064226388931274, 0.07402937859296799 ], [ -3.188163995742798, -0.5755963921546936, -0.8447147607803345 ], [ -2.9026145935058594, 0.7942612767219543, -0.7110776305198669 ], [ -2.155046224594116, 1.14097261428833, 0.3143761157989502 ], [ 2.517932653427124, 0.8905348181724548, 0.46764492988586426 ], [ 3.922981023788452, -2.0730650424957275, -0.8353642225265503 ], [ 5.039978981018066, -0.5821524262428284, -0.806688129901886 ], [ 4.304946422576904, -1.1323485374450684, 0.9334703087806702 ], [ 1.157368779182434, -1.3574780225753784, -1.205035924911499 ], [ 1.3921875953674316, -1.4905771017074585, 0.5891431570053101 ], [ -0.2253970354795456, 1.4485530853271484, -1.8328336477279663 ], [ 1.55482816696167, 1.4645404815673828, -1.6858221292495728 ], [ 0.7888175845146179, 2.5582849979400635, -0.8112691640853882 ], [ 0.1836828589439392, 1.5140520334243774, 1.9939275979995728 ], [ 0.45743751525878906, -0.2485717087984085, 2.100087881088257 ], [ -1.8577251434326172, -0.07737614214420319, 1.922237753868103 ], [ -2.8360700607299805, -2.6089141368865967, -0.24706536531448364 ], [ -3.2924749851226807, -1.2181895971298218, 1.036149263381958 ], [ -3.611271381378174, 1.3286499977111816, -1.4616907835006714 ], [ -1.9574260711669922, 2.17846941947937, 0.5433778166770935 ], [ 2.8389270305633545, 1.9498558044433594, 0.15557219088077545 ], [ 2.5954384803771973, 0.7152608036994934, 1.5301412343978882 ] ]
[ false, false, false ]
C10H17NO2
C10H17NO2
A17B10C2D
[ "C", "H", "N", "O" ]
[ 0.3333333333333333, 0.5666666666666667, 0.03333333333333333, 0.06666666666666667 ]
[ 6, 7, 6, 6, 6, 6, 6, 8, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
30
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_030__ix_1438" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5647/MD_4501547124407906939775647.json
null
{"cm5-atomic-charges": [-0.10103300213813782, -0.41758498549461365, -0.04757000133395195, -0.005119999870657921, -0.24222299456596375, -0.14419899880886078, 0.012466000393033028, -0.269118994474411, 0.0764869973063469, -0.2893719971179962, 0.011653999797999859, -0.15456999838352203, -0.05978599935770035, 0.09832900017499924, 0.08539299666881561, 0.07118900120258331, 0.10492800176143646, 0.07424400001764297, 0.08722399920225143, 0.08204899728298187, 0.07333999872207642, 0.0936959981918335, 0.09680899977684021, 0.10417500138282776, 0.13481399416923523, 0.08790399879217148, 0.13597199320793152, 0.10738299787044525, 0.09665299952030182, 0.09582199901342392, -4.8999998398358e-05], "hirshfeld-atomic-charges": [-0.045777998864650726, -0.16631899774074554, -0.01839599944651127, 0.009486000053584576, -0.11714699864387512, -0.05481699854135513, 0.05657099932432175, -0.1829800009727478, 0.10848099738359451, -0.2068679928779602, 0.03410600125789642, -0.10071799904108047, -0.011997999623417854, 0.048409998416900635, 0.0383090004324913, 0.026892000809311867, 0.04166699945926666, 0.01740499958395958, 0.044711001217365265, 0.02902499958872795, 0.024282999336719513, 0.04825799912214279, 0.04047999903559685, 0.030229000374674797, 0.07746200263500214, 0.024281999096274376, 0.08182000368833542, 0.04912199825048447, 0.04304800182580948, 0.030925000086426735, -4.8999998398358e-05], "hirshfeld-atomic-dipoles": [[-0.03240799903869629, 0.024059999734163284, -0.02047800086438656], [0.018230000510811806, -0.05953399837017059, 0.10825599730014801], [0.025939999148249626, -0.027946999296545982, -0.059473998844623566], [-0.04617699980735779, 0.001803999999538064, -0.0010400000028312206], [-0.03474099934101105, -0.04329700022935867, 0.02995000034570694], [-0.00587099976837635, 0.013042000122368336, -0.007158000022172928], [0.030153999105095863, -0.03728500008583069, -0.037787001579999924], [-0.0767270028591156, 0.07293999940156937, 0.032767001539468765], [0.050338998436927795, -0.013286000117659569, -0.06343100219964981], [0.07802499830722809, 0.0372139997780323, 0.10911200195550919], [-0.06919699907302856, -0.05070599913597107, -0.13312600553035736], [0.061122000217437744, 0.040004000067710876, 0.09574399888515472], [0.05792500078678131, 0.006568999961018562, 0.00380500010214746], [-0.01687300018966198, -0.11986599862575531, -0.08080100268125534], [0.11455000191926956, 0.04645700007677078, -0.06760100275278091], [0.023667000234127045, -0.00020399999630171806, 0.11640399694442749], [-0.05178700014948845, -0.0790570005774498, -0.12140300124883652], [-0.02256700024008751, -0.06250300258398056, 0.0862250030040741], [-0.08049099892377853, 0.014825999736785889, -0.1276949942111969], [0.09906300157308578, 0.02552800066769123, -0.08185700327157974], [0.036132000386714935, 0.13932499289512634, 0.004964000079780817], [0.004023000132292509, 0.11110399663448334, 0.08389999717473984], [0.02768399938941002, -0.09548799693584442, 0.11072699725627899], [-0.06384599953889847, -0.019053999334573746, 0.12945300340652466], [-0.030406000092625618, -0.15391899645328522, -0.0365540012717247], [-0.06988299638032913, 0.018199000507593155, 0.09092099964618683], [-0.10343500226736069, 0.07238499820232391, -0.10916999727487564], [0.02280000038444996, 0.1543869972229004, 0.03686400130391121], [0.038394998759031296, 0.13089600205421448, -0.034171998500823975], [0.0027540000155568123, -0.011408000253140926, 0.13774099946022034], [-0.013605999760329723, 0.13518700003623962, 0.19508999586105347]], "hash": "4501547124407906939775647181299566217176760982616749176843979182041081186332932951933041137211341878809989880089537692492371863744099562950293340285444908", "id": "MD_4501547124407906939775647"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926343536775483207771904
4926343536775483207771904488713832104246517703102902757019506627756959673949928867147777551888076890095072956246009907486884763118767098707364411909332040
2025-04-17T17:35:57
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-11,981.976222
[ [ -1.0789609718194642, 0.40928676701099886, -0.2443375015834085 ], [ -0.15214320455176739, -0.6696972412119501, 0.05473609759790639 ], [ 0.37506888861892185, -0.08768348919383287, -0.13671077826676548 ], [ -0.17338532816512364, 0.6042631607472146, -0.11850108419134137 ], [ -0.13269212963113033, 0.8075523509211288, -0.13568733092184668 ], [ 0.3365457116904216, 0.06846351957845281, 0.035764437730484884 ], [ 0.3369506860883169, -0.41425388697427035, -0.07994072336513701 ], [ 0.8085686389877368, -0.4458471105811896, 0.6981109849715638 ], [ -0.6059656751433727, -0.2980306443869105, 0.1729688735793531 ], [ 0.7023102501612539, -1.1494342211969841, -0.4704522196498088 ], [ -0.10743959372001856, 0.7561053461564163, -0.3547939138132551 ], [ 0.34562476631928146, -0.12663600107341846, 1.2450886671282893 ], [ -0.6806637857144547, 0.43031079239730335, 0.4210514760104817 ], [ 0.2667340809991253, -0.2110504434133274, 0.14384411844881637 ], [ 0.12288565431203347, -0.24908282330322695, -0.5537727876202839 ], [ -0.060559974098702674, -0.10766296320331324, -0.2409886572867203 ], [ 0.10385882681992996, 0.270436479602762, -0.027968297264506954 ], [ -0.29112210554381646, 0.3700121826420984, -0.1900180423049638 ], [ 0.06826351595215809, 0.11096112234381929, -0.28934994974306416 ], [ -0.18387818186923902, -0.06801295388257168, 0.07095669706847413 ] ]
[]
null
null
null
null
null
null
1.426802
0.677327
null
CO_7253730835720868569723521
7253730835720868569723521962965449093389409258089447752888936960749745950848337440014800754290644302286218186338796135816174798837525598370015102513590470
11211430007010624829755558067729564639418410851500270690901096819515312411740367155420533862751837729439720098574425730801736588286132656358039242166113202
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.6318092346191406, -1.1088911294937134, -0.01662331447005272 ], [ -1.26220703125, -0.8119578957557678, 0.2153264284133911 ], [ -0.9302148222923279, 0.4658808708190918, 0.009904535487294197 ], [ -1.7423298358917236, 1.3221677541732788, -0.2574729323387146 ], [ 0.42164742946624756, 0.6503806710243225, 0.10072159022092819 ], [ 0.9187516570091248, 2.016246795654297, 0.01682116836309433 ], [ 1.3142433166503906, -0.36414283514022827, 0.5442087650299072 ], [ 1.494282841682434, -1.5774931907653809, -0.31675806641578674 ], [ 2.60935378074646, -0.5556504726409912, -0.22173933684825897 ], [ -3.28613018989563, -0.3167092502117157, 0.4714094400405884 ], [ -2.776554584503174, -2.1245248317718506, 0.4176504909992218 ], [ -2.871547222137451, -1.0950549840927124, -1.1280492544174194 ], [ 1.925999641418457, 1.9524649381637573, -0.4601822793483734 ], [ 0.2291010320186615, 2.6136927604675293, -0.5983400940895081 ], [ 0.9871083498001099, 2.493485927581787, 1.023785948753357 ], [ 1.3737488985061646, -0.4939765930175781, 1.632513165473938 ], [ 1.610077142715454, -2.5371310710906982, 0.19653868675231934 ], [ 0.9712380170822144, -1.6932145357131958, -1.2518420219421387 ], [ 2.742971181869507, 0.08031177520751953, -1.0825148820877075 ], [ 3.5311059951782227, -0.7693862318992615, 0.3162691295146942 ] ]
[ false, false, false ]
C6H11NO2
C6H11NO2
A11B6C2D
[ "C", "H", "N", "O" ]
[ 0.3, 0.55, 0.05, 0.1 ]
[ 6, 8, 6, 8, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
20
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_020__ix_5133" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5244/MD_6055554415442081514245244.json
null
{"cm5-atomic-charges": [-0.11697699874639511, -0.22691600024700165, 0.38102900981903076, -0.37669599056243896, -0.3594279885292053, -0.11818400025367737, 0.009829999879002571, -0.1844470053911209, -0.19074200093746185, 0.10781899839639664, 0.10940500348806381, 0.10316400229930878, 0.10418999940156937, 0.1177000030875206, 0.09919899702072144, 0.114267997443676, 0.10330600291490555, 0.11156199872493744, 0.10615599900484085, 0.1055850014090538, -0.00017800000205170363], "hirshfeld-atomic-charges": [-0.010073999874293804, -0.1452150046825409, 0.2532300055027008, -0.3284519910812378, -0.10111600160598755, -0.03806700184941292, 0.007505999878048897, -0.08418499678373337, -0.0882520005106926, 0.04866399988532066, 0.05152300000190735, 0.04835300147533417, 0.0431860014796257, 0.05181000009179115, 0.04141100123524666, 0.04839500039815903, 0.04947099834680557, 0.05235299840569496, 0.047315001487731934, 0.05196499824523926, -0.00017800000205170363], "hirshfeld-atomic-dipoles": [[0.055782999843358994, -0.006018000189214945, 0.012481999583542347], [-0.06825900077819824, 0.05561000108718872, -0.031286999583244324], [-0.0059090000577270985, -0.06745699793100357, 0.021803999319672585], [0.04460199922323227, -0.04554999992251396, 0.013127000071108341], [0.014739999547600746, 0.0020490000024437904, 0.02844499982893467], [-0.012275000102818012, -0.017931999638676643, 0.0061519998125731945], [-0.04745600000023842, 0.06619399785995483, 0.03643999993801117], [-0.010618999600410461, -0.05448700115084648, -0.02926900051534176], [0.06003599986433983, 0.009720999747514725, -0.007832000032067299], [-0.10687600076198578, 0.0801749974489212, 0.06911300122737885], [-0.02638399973511696, -0.14438199996948242, 0.060116998851299286], [-0.04449699819087982, -0.004575999919325113, -0.14420899748802185], [0.12373600155115128, 0.0046350001357495785, -0.06502000242471695], [-0.06967200338840485, 0.10115200281143188, -0.08968400210142136], [0.006136999931186438, 0.06852799654006958, 0.12862899899482727], [0.009898999705910683, -0.016950000077486038, 0.15637800097465515], [0.01469700038433075, -0.14527800679206848, 0.0722069963812828], [-0.06914100050926208, -0.03313000127673149, -0.15024299919605255], [0.02946699969470501, 0.08805199712514877, -0.13130100071430206], [0.14335300028324127, -0.031532999128103256, 0.07889299839735031], [0.0413610003888607, -0.09117700159549713, 0.034942999482154846]], "hash": "6055554415442081514245244213298091961002519630321236828008120192176167636211749629625087428151490826654972027408513639310149322140038106755488645277708241", "id": "MD_6055554415442081514245244"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926283011778129064862319
492628301177812906486231915082990357098723406406675439569209391579935686609454628007567394570234868976427772380538810596208850083616404550416166912491960
2025-04-16T21:23:51
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-23,071.30886
[ [ -0.2577545466744291, 0.6518440538538222, 0.44443725227682723 ], [ -0.10154472632234467, 0.9232500898091922, -0.09806950492436085 ], [ 1.5100764417563153, -1.4935300697800313, 0.12012257836534226 ], [ 3.282791603892239, -0.8252668636919425, -0.1859935268625006 ], [ -0.6797536830500482, -0.5176944345428073, -1.3354480347932465 ], [ 0.031151093821720186, -0.8745801754368554, 1.859798950897454 ], [ -2.104553515288507, -0.4717706926175748, 0.07641532999817739 ], [ 4.065731293656477, -1.0098985944494303, 0.6041287437130196 ], [ 1.4904826754497364, 0.35775010020500025, -0.7566729692205001 ], [ -0.8853813849598938, -0.36339875812087485, -0.18172540588813696 ], [ 0.25645771626835284, 0.5174598129548401, -0.08450663230335974 ], [ -0.7870526381329505, 0.1380806333116111, 0.516815553934609 ], [ 0.7090795568803157, -1.1624282733170865, -1.7058379232192142 ], [ -1.8788675176156735, 2.7588348155625035, 0.8988441734043688 ], [ -1.7105058233629644, -0.9902552580601054, 0.5021730177948386 ], [ -0.3004633544856065, -0.3027472276231737, -0.5993938884779528 ], [ -0.834965823123488, 0.3744339810100063, 1.0940384879695897 ], [ 0.028160489041105102, 0.7057516202105526, -0.3926038238813822 ], [ 0.1229726807251982, -0.8013061150138667, -1.3079254881347833 ], [ -1.9379266725616004, 3.2433210453669603, -0.05721723102768992 ], [ -0.03515096360698984, -0.1251229097772021, -0.5358729699184683 ], [ 0.7795939119194992, -0.4505433437272457, 1.6147757551786355 ], [ -0.7625771310086888, -0.28218360085304967, -0.4902823815248212 ] ]
[]
null
null
null
null
null
null
4.232616
1.775984
null
CO_1292164006152780051912978
12921640061527800519129785809249552536839111400575428643281959053912905508377218000328999000513866679088963524314259358394532267986553374276675404127827228
2566281248377434578838355627274985828793041532061951352085327018976030945016639653988058618221263156525122307598708727934797293640848262359059879237930
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.429800033569336, -0.7926684021949768, 1.3298336267471313 ], [ 3.1323397159576416, -0.2294405996799469, -0.05920539051294327 ], [ 4.32144021987915, -0.2871456742286682, -1.0983102321624756 ], [ 1.9636400938034058, 0.43478333950042725, -0.38809826970100403 ], [ 1.1057311296463013, 0.951233446598053, 0.5530110597610474 ], [ -0.2078658491373062, 1.2904669046401978, 0.029919404536485672 ], [ -1.1312872171401978, 0.052714891731739044, -0.0378238707780838 ], [ -2.555257797241211, 0.16415350139141083, -0.09117487072944641 ], [ -3.5351269245147705, 1.3368586301803589, 0.08504445105791092 ], [ -3.277123212814331, -1.41383695602417, -0.1504315733909607 ], [ 4.455997943878174, -0.5784083604812622, 1.6331497430801392 ], [ 3.497553586959839, -1.890584945678711, 1.2153410911560059 ], [ 2.7723634243011475, -0.37825313210487366, 2.1939992904663086 ], [ 4.842655181884766, -1.389393925666809, -1.371923565864563 ], [ 5.260993003845215, 0.35990697145462036, -0.8651323914527893 ], [ 3.99910306930542, 0.1878182739019394, -2.0184638500213623 ], [ 1.9181653261184692, 0.6822305917739868, -1.483096718788147 ], [ -0.08839327841997147, 1.6681163311004639, -0.9743099212646484 ], [ -0.5641517043113708, 2.064054489135742, 0.7881421446800232 ], [ -0.5512400269508362, -1.045434832572937, -0.05631892383098602 ], [ -4.207949638366699, 1.1421653032302856, 0.9368165135383606 ], [ -4.096377849578857, 1.5943635702133179, -0.8891502618789673 ], [ -2.8795695304870605, 2.190444231033325, 0.4030865728855133 ] ]
[ false, false, false ]
C8H13ClO
C8ClH13O
A13B8CD
[ "C", "Cl", "H", "O" ]
[ 0.34782608695652173, 0.043478260869565216, 0.5652173913043478, 0.043478260869565216 ]
[ 6, 6, 6, 6, 8, 6, 6, 6, 6, 17, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
23
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_023__ix_5498" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5892/MD_6109134728643589136735892.json
null
{"cm5-atomic-charges": [-0.2444230020046234, -0.0548270009458065, -0.2272309958934784, -0.02154799923300743, -0.23965300619602203, -0.05053599923849106, -0.10266900062561035, 0.011938000097870827, -0.22152799367904663, -0.12074899673461914, 0.08374299854040146, 0.09025999903678894, 0.09719599783420563, 0.07288499921560287, 0.08257900178432465, 0.08225099742412567, 0.10521099716424942, 0.1104160025715828, 0.11756200343370438, 0.11859200149774551, 0.10803800076246262, 0.10677500069141388, 0.09567300230264664, -4.600000102072954e-05], "hirshfeld-atomic-charges": [-0.11041299998760223, -0.03602299839258194, -0.10445600003004074, 0.002877000020816922, -0.1556120067834854, 0.024424999952316284, -0.06401500105857849, 0.02457600086927414, -0.08986300230026245, -0.11745399981737137, 0.031780000776052475, 0.03973099961876869, 0.05166900157928467, 0.03858700022101402, 0.040160998702049255, 0.029312999919056892, 0.04722600057721138, 0.04484900087118149, 0.059390000998973846, 0.07704000174999237, 0.05739299952983856, 0.06256899982690811, 0.046206001192331314, -4.600000102072954e-05], "hirshfeld-atomic-dipoles": [[-0.013260000385344028, 0.004894999787211418, 0.004521999973803759], [0.09412399679422379, -0.05452600121498108, 0.02335900068283081], [-0.01931300014257431, 0.0014649999793618917, 0.028188999742269516], [-0.16744400560855865, 0.07704900205135345, 0.03528999909758568], [-0.03721800073981285, -0.011189999990165234, -0.0925770029425621], [0.05303100124001503, 0.0031999999191612005, 0.01875700056552887], [0.09654500335454941, 0.012864000163972378, -0.00033999999868683517], [-0.12547700107097626, 0.019425999373197556, -0.009437000378966331], [-0.02339700050652027, 0.0028440000023692846, -0.0019839999731630087], [0.012051999568939209, -0.017978999763727188, 0.008995999582111835], [0.13944800198078156, 0.01990400068461895, 0.04974900186061859], [0.024658000096678734, -0.1503250002861023, -0.018664000555872917], [-0.06612800061702728, 0.05624299868941307, 0.12385699898004532], [0.0661349967122078, -0.1109199970960617, -0.03335599973797798], [0.12095600366592407, 0.0851380005478859, 0.010382999666035175], [-0.036869000643491745, 0.07575099915266037, -0.12834599614143372], [0.0031139999628067017, 0.02640499919652939, -0.14544999599456787], [0.007304000202566385, 0.05934299901127815, -0.1410609930753708], [-0.03909999877214432, 0.10624200105667114, 0.10641799867153168], [0.07750300318002701, -0.13702699542045593, 0.001970000099390745], [-0.09829100221395493, -0.014960000291466713, 0.13266099989414215], [-0.07902900129556656, 0.041381001472473145, -0.1337900012731552], [0.07897999882698059, 0.11284899711608887, 0.048608001321554184], [0.06832200288772583, 0.20807300508022308, -0.11224699765443802]], "hash": "6109134728643589136735892841282812036166909437914414939194429603824222816078025561653833715270303141252166893259513892256780976266332830644422884150427308", "id": "MD_6109134728643589136735892"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926639993131115150248041
4926639993131115150248041015753763902226225668085527560877664780646544974030486368574185526383153078434205792800091544025762391411516629269875401664944421
2025-04-16T20:03:41
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-20,823.051912
[ [ -0.09568658032032473, 0.13084370534161296, -0.4071452938197254 ], [ 0.08111311537714153, -0.4606534611457407, 0.46596769840112556 ], [ 0.03046917256262343, 0.22231214025156967, -0.06615376533301014 ], [ 0.2579096432523464, 0.06310576278084104, -0.6057941058896962 ], [ 0.1060171338187004, 0.11155848492329293, 0.19502386038498037 ], [ -0.059206312961257244, 0.07347724454283379, 0.1552242158119001 ], [ 0.1030030523073062, -0.029135155091020846, 0.16205767726739936 ], [ -0.10842900598256104, -0.20947968508066483, 0.04055835067597071 ], [ -0.028505214627411134, 0.10627469677548447, -0.03728167887386363 ], [ 0.05054793879306461, -0.0769738930905936, 0.1803748999016639 ], [ -0.09432124892566837, 0.07864654759411584, -0.02527691230341313 ], [ -0.0006549918000416243, 0.032797135450424536, 0.048409205768047255 ], [ -0.20157411853031193, -0.25434335963563687, 0.005839933399883672 ], [ -0.12443854612714182, -0.004612819634180437, 0.23402033530190944 ], [ 0.07744575922336028, -0.01341451875276712, -0.12610860935205426 ], [ 0.009259779680827371, 0.05349552771519236, -0.21388897688628478 ], [ -0.002949599301330384, 0.17610165972652586, -0.005826874052611118 ] ]
[]
null
null
null
null
null
null
0.661427
0.264423
null
CO_9904116576702794684886153
9904116576702794684886153225918572553674177484100755445819413170589499296176360644651279926888956215386893746540531732578612205971818055142966630902190610
7840378741054633957659900769052188662249717859155549581960231419633883250434934223094428040847315138229896772847105796991319046189319610133004977593525929
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.2747464179992676, 1.5031013488769531, 0.021617386490106583 ], [ -2.511538505554199, 0.04174138978123665, 0.28013113141059875 ], [ -3.643181085586548, -0.401338666677475, -0.4075058102607727 ], [ -1.3681639432907104, -0.8608707785606384, -0.1548415869474411 ], [ -0.15682588517665863, -0.6009158492088318, 0.5792797803878784 ], [ 0.8693643808364868, -0.2788049280643463, -0.0878167524933815 ], [ 2.0657312870025635, 0.007501475978642702, 0.5419681668281555 ], [ 3.542080879211426, 0.09100694209337234, -0.2846069931983948 ], [ -3.137934684753418, 2.0861847400665283, 0.3479768931865692 ], [ -1.3841861486434937, 1.861630916595459, 0.5392789840698242 ], [ -2.114910125732422, 1.6613433361053467, -1.0513981580734253 ], [ -2.7020022869110107, -0.1298585683107376, 1.3463321924209595 ], [ -1.6585311889648438, -1.8924399614334106, 0.03283590078353882 ], [ -1.2275538444519043, -0.7503113150596619, -1.2540085315704346 ], [ 0.898156464099884, -0.17073161900043488, -1.177006483078003 ], [ 2.090188503265381, -0.2095034122467041, 1.5345820188522339 ], [ 3.7002787590026855, 1.4225208759307861, -0.3006054759025574 ] ]
[ false, false, false ]
C4H9FN2S
C4FH9N2S
A9B4C2DE
[ "C", "F", "H", "N", "S" ]
[ 0.23529411764705882, 0.058823529411764705, 0.5294117647058824, 0.11764705882352941, 0.058823529411764705 ]
[ 6, 6, 9, 6, 7, 6, 7, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
17
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_017__ix_8829" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1232/MD_9912115652293006539051232.json
null
{"cm5-atomic-charges": [-0.2570759952068329, -0.016033999621868134, -0.1368899941444397, -0.0537480004131794, -0.44244199991226196, 0.19405899941921234, -0.3706800043582916, -0.12423200160264969, 0.09860499948263168, 0.09829500317573547, 0.09255000203847885, 0.10468299686908722, 0.11395800113677979, 0.09494899958372116, 0.12853999435901642, 0.34063100814819336, 0.1348540037870407, 2.300000051036477e-05], "hirshfeld-atomic-charges": [-0.11007100343704224, 0.06035200133919716, -0.14401499927043915, -0.014576000161468983, -0.23962199687957764, 0.09247499704360962, -0.1600389927625656, 0.005289999768137932, 0.04625599831342697, 0.04344400018453598, 0.03963499888777733, 0.043083999305963516, 0.04650000110268593, 0.03121200017631054, 0.05284800007939339, 0.14490100741386414, 0.062348999083042145, 2.300000051036477e-05], "hirshfeld-atomic-dipoles": [[-0.006029999814927578, 0.00735800014808774, 0.012609999626874924], [-0.05271900072693825, -0.0139340003952384, -0.019710000604391098], [0.06241999939084053, 0.02271600067615509, 0.03299500048160553], [0.02583100087940693, 0.0010369999799877405, 0.02304000034928322], [-0.07507900148630142, 0.006297000218182802, -0.1451369971036911], [0.060405999422073364, 0.013062000274658203, -0.050843000411987305], [0.013553000055253506, -0.05638200044631958, 0.024226000532507896], [-0.09408000111579895, 0.10498099774122238, 0.05820100009441376], [-0.12557999789714813, 0.08290199935436249, 0.04981999844312668], [0.11187200248241425, 0.06404100358486176, 0.07216800004243851], [0.019044000655412674, 0.025546999648213387, -0.14601700007915497], [-0.028503000736236572, -0.02186799980700016, 0.1415109932422638], [-0.03941499814391136, -0.1458510011434555, 0.029016999527812004], [0.010489000007510185, 0.006868999917060137, -0.12790599465370178], [-0.012066000141203403, 0.01295000035315752, -0.13170599937438965], [0.005032000131905079, -0.044224001467227936, 0.21531100571155548], [0.02930700033903122, 0.1362060010433197, -0.00795000046491623], [-0.09551800042390823, 0.20170700550079346, 0.029628999531269073]], "hash": "9912115652293006539051232520843481284375240533751880409252802906783718959904732115002520573252846603875337540931938467718623907918688639697638942688828150", "id": "MD_9912115652293006539051232"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926842298312449072872380
4926842298312449072872380650890716063117813185162509694957219289074111840660936707425802524999363015491131077403410889981250063563806538553168806306579697
2025-04-16T20:27:55
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-13,103.406071
[ [ -1.3369721374396435, 2.400560909610939, 4.9508696939776335 ], [ 2.595411071965683, 1.8182813202842911, 0.6899315158372026 ], [ 2.283226800455535, -0.16111466726534163, -0.34397950080703116 ], [ 0.37359871497870273, -5.886212755200322, -0.3692298825990052 ], [ -0.03151467745394823, -0.23007974180679477, -3.1138111452528583 ], [ -3.376973341925516, -0.8995970507142983, -1.0474524431085253 ], [ -0.7932258874153102, 2.9087414362274218, 0.1317492590132521 ], [ 0.2589302902423861, -1.1678957824847662, 1.1785978518423124 ], [ 1.2633248822116856, -0.6002999870150209, 1.063441379737118 ], [ -1.1265963007838113, -2.521554892523943, 0.35276303563277106 ], [ 3.903621106567273, 3.112730537723055, 1.7769120958084295 ], [ 0.9255144998467855, -2.7466115832976192, -1.3582397303439813 ], [ 0.5531376012430094, 0.1321258750662635, -1.8848960100919772 ], [ 1.4357001312418336, 1.8550716477506584, -0.5817657432132735 ], [ -3.353428059472665, -1.7745603045615783, -0.23223943631171573 ], [ -0.6137730645462008, -0.5534673081839742, -1.8161920781464633 ], [ -0.7366671325941605, -0.03793200427372535, -0.7351712615797571 ], [ -0.7877700865187086, 1.2666020830401103, 0.32329689063276956 ], [ -1.444947131135703, 0.10176227334832293, 2.7475218887026505 ], [ 0.5312775495480586, -2.5995398847882805, 0.18786264336702932 ], [ 2.3015115719185544, 3.7375222004271595, 1.2986833540159075 ], [ 2.0252249609040938, 1.4788395854825125, 0.45827536430283095 ], [ 1.5962870266471396, -1.7023063842770676, 0.17901676579918538 ], [ -1.3420744093718746, 0.5446968501285293, -0.9891182886366277 ], [ -2.541315210253736, 3.2571329531672175, -1.2829288869198132 ], [ -2.5615085819579497, -1.7328956869954872, -1.5838975470699777 ] ]
[]
null
null
null
null
null
null
5.909603
3.045249
null
CO_1158221535965694484476875
11582215359656944844768758500736063246375947417370274963088193577550058651315653170687216685712327587985968246473530141953769343729441381738595052418129986
10282667869808632087362567817566550984363573061247174538632940310276304181916911236052032945873987309125996753282203715068831334757334947474393626489625924
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.22163987159729, 2.0025365352630615, -0.08566214889287949 ], [ -0.7107377648353577, 1.7684202194213867, 0.2950746715068817 ], [ -0.41246193647384644, 0.384682297706604, -0.2882358729839325 ], [ -1.2825927734375, -0.5980389714241028, 0.4083297848701477 ], [ -2.31443190574646, -1.2109746932983398, -0.6950550079345703 ], [ -0.2898256480693817, -1.6577637195587158, 1.070623517036438 ], [ 0.9655449390411377, -0.9770112037658691, 1.1706430912017822 ], [ 1.0870589017868042, -0.2617664635181427, -0.2537684738636017 ], [ 1.337925910949707, -1.4062919616699219, -1.1664074659347534 ], [ 2.1009361743927, 0.8273497223854065, -0.37529486417770386 ], [ 3.1039326190948486, 1.4235796928405762, -0.12454517185688019 ], [ -2.5986106395721436, 3.063394546508789, 0.432847797870636 ], [ -2.6352689266204834, 2.0116868019104004, -1.0551695823669434 ], [ -2.8819499015808105, 1.174462080001831, 0.43219679594039917 ], [ 0.2527938783168793, 2.562119722366333, 0.05294734984636307 ], [ -0.5979207754135132, 1.8224705457687378, 1.45543372631073 ], [ -0.5656595230102539, 0.46067431569099426, -1.3483061790466309 ], [ -1.7872769832611084, -0.3410606384277344, 1.3103951215744019 ], [ -1.678534984588623, -1.3107558488845825, -1.7424415349960327 ], [ -2.9509427547454834, -0.2359260618686676, -0.8989507555961609 ], [ -3.0343003273010254, -2.3282835483551025, -0.7699605226516724 ], [ -0.5708690881729126, -2.5870583057403564, 0.6424579620361328 ], [ 0.6003431081771851, -0.03020544908940792, 1.757237434387207 ], [ 1.865321397781372, -1.4826041460037231, 1.6683070659637451 ], [ 2.0051445960998535, -2.13381028175354, -0.7113077044487 ], [ 4.009454250335693, 2.056915044784546, 0.30229172110557556 ] ]
[ false, false, false ]
C9H15NO
C9H15NO
A15B9CD
[ "C", "H", "N", "O" ]
[ 0.34615384615384615, 0.5769230769230769, 0.038461538461538464, 0.038461538461538464 ]
[ 6, 6, 6, 6, 6, 7, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
26
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_026__ix_3231" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/4947/MD_1077133631223628109714947.json
null
{"cm5-atomic-charges": [-0.23088900744915009, -0.14080199599266052, -0.09382600337266922, -0.005491999909281731, -0.21283400058746338, -0.5633419752120972, -0.041453998535871506, 0.1049169972538948, -0.4208109974861145, -0.07369200140237808, -0.16101700067520142, 0.07129800319671631, 0.09363800287246704, 0.0858670026063919, 0.07914000004529953, 0.08273699879646301, 0.10639599710702896, 0.11457300186157227, 0.07329899817705154, 0.07673200219869614, 0.0786530002951622, 0.2889519929885864, 0.09775099903345108, 0.11549799889326096, 0.3163500130176544, 0.15806500613689423, -0.00029399999766610563], "hirshfeld-atomic-charges": [-0.09977799654006958, -0.05764399841427803, -0.035349998623132706, 0.024226000532507896, -0.11063399910926819, -0.24196499586105347, -0.0169879999011755, 0.0956140011548996, -0.26939600706100464, -0.06981900334358215, -0.12264099717140198, 0.035677000880241394, 0.038307998329401016, 0.04093699902296066, 0.04263800010085106, 0.03596000000834465, 0.039048001170158386, 0.03975600004196167, 0.03365299850702286, 0.03219800069928169, 0.050873998552560806, 0.11765199899673462, 0.031216999515891075, 0.06125200167298317, 0.18678100407123566, 0.11813099682331085, -0.00029399999766610563], "hirshfeld-atomic-dipoles": [[0.03797699883580208, -0.021215999498963356, -0.04051699861884117], [-0.029725000262260437, 0.0030720001086592674, -0.020059999078512192], [0.020663000643253326, 0.003625999903306365, 0.0071840002201497555], [0.003089000005275011, -0.0149940000846982, 0.008119000121951103], [0.017324000597000122, -0.011719999834895134, 0.06188499927520752], [0.05242700129747391, 0.011738999746739864, -0.15875999629497528], [0.03883099928498268, -0.06934099644422531, 0.019509999081492424], [0.012253000400960445, -0.01995600014925003, -0.10059799998998642], [0.051368001848459244, 0.022268999367952347, 0.14990299940109253], [-0.23415200412273407, -0.1060279980301857, -0.08422700315713882], [0.22725500166416168, 0.1486929953098297, 0.04907999932765961], [-0.04149100184440613, 0.11501699686050415, 0.05350499972701073], [-0.0803230032324791, 0.005152999889105558, -0.148157000541687], [-0.08824799954891205, -0.0860619992017746, 0.054104000329971313], [0.09250599890947342, 0.07969500124454498, -0.0033229999244213104], [0.014276999980211258, 0.02153800055384636, 0.13955099880695343], [-0.007306000217795372, 0.024879999458789825, -0.1510149985551834], [-0.07428599894046783, 0.020246999338269234, 0.13827599585056305], [0.061774998903274536, -0.00926399976015091, -0.1239830031991005], [-0.0670349970459938, 0.11325199902057648, -0.026017000898718834], [-0.07120999693870544, -0.1182280033826828, -0.03406599909067154], [-0.059137001633644104, -0.18065300583839417, -0.0612730011343956], [-0.04505600035190582, 0.09160900115966797, 0.05673699826002121], [0.12133699655532837, -0.06910599768161774, 0.07237400114536285], [0.1276089996099472, -0.14743399620056152, 0.061622001230716705], [0.14344100654125214, 0.10062199831008911, 0.07592599838972092], [0.2241619974374771, -0.09259200096130371, -0.004217999987304211]], "hash": "10771336312236281097149477028430810029708694187664166998213077281613348157436881300921905487344024795156340678721284660937728506734254693904132623753005197", "id": "MD_1077133631223628109714947"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926797266621290668887243
4926797266621290668887243469887243401430022722320033330460709893699115795083994091526980281058674014589725107639623727319770473404157457057234848794454836
2025-04-16T15:42:51
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-12,879.198498
[ [ -1.9903598584101487, -0.06768152998194121, -1.0750776778934135 ], [ -2.636103548236201, 1.671697314347737, 0.8000073078866994 ], [ -0.6038279273110786, 1.685055792740789, 0.2176840532980005 ], [ 2.9625619761709876, 0.2248810413649271, 1.3734931239860588 ], [ -0.42604741048504274, -1.1959226464472417, 4.442353226145976 ], [ 1.2588027525771153, 3.037100986036814, 0.056656881283518284 ], [ -2.4945530851600948, -0.7912221004508055, -0.25938146416014146 ], [ -1.0854860774560404, -0.9751609144381274, -1.8909715383932177 ], [ 1.002323799228322, -0.9152543036808352, 0.6251247148653774 ], [ 2.4822858581796443, -0.9499384601672097, 0.050103499665437 ], [ 0.7508794531282569, -0.9531600086941465, -1.2940238676080835 ], [ -0.08864354841530138, -0.1786040872575504, 2.1355896583438287 ], [ 0.8162690320258644, -1.1520141970169673, -1.0840393203579775 ], [ 0.9563610804179856, 0.6294331558814839, 0.5486426895373088 ], [ 0.6359359093641836, -0.7343694730941118, -0.4645699538490907 ], [ 0.04159363617268029, -0.5311863162669307, -1.4733026376508633 ], [ -1.3375989100809917, 0.8511645456135185, -0.2944656785842617 ], [ 0.6249215180742431, -0.8537117788226081, -2.911075183558672 ], [ -0.8693151027829672, 1.1988928979698272, 0.4972521987217394 ] ]
[]
null
null
null
null
null
null
4.6202
2.290804
null
CO_1448790218122224988897480
1448790218122224988897480900682649421219956410932906951814291385740748271771970737069259898432428619184112763168902409288872326276520279984184088993192004
784468946064146425267600193173775157085034112022998159878417707255885434128449940494489385688940060954880178938764315494297241405467918736099530435853185
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.071704149246216, -0.6500773429870605, 0.2939581871032715 ], [ -2.6229960918426514, 0.6179197430610657, -0.4604264199733734 ], [ -1.2102787494659424, 0.11389054358005524, -0.3658686578273773 ], [ -1.6765332221984863, -0.81849205493927, 0.8168312311172485 ], [ -0.1657627671957016, 1.199707269668579, -0.29791662096977234 ], [ 1.0341429710388184, 0.49750861525535583, -0.003870094195008278 ], [ 2.1546218395233154, 0.9447157382965088, 0.5849397778511047 ], [ 3.0779147148132324, -0.06542230397462845, 0.41757506132125854 ], [ 2.4983766078948975, -0.9417068958282471, -0.36577528715133667 ], [ 1.158920168876648, -0.658607542514801, -0.6265460848808289 ], [ -3.878915548324585, -0.4507617950439453, 1.0764782428741455 ], [ -3.335742473602295, -1.287036418914795, -0.6232185959815979 ], [ -2.8933660984039307, 1.549791932106018, 0.16881681978702545 ], [ -3.167412757873535, 0.656929075717926, -1.4407001733779907 ], [ -1.0702922344207764, -0.43117523193359375, -1.2744839191436768 ], [ -1.601406455039978, -0.2807859182357788, 1.8342242240905762 ], [ -1.0638529062271118, -1.776049256324768, 0.9423782229423523 ], [ -0.39000946283340454, 1.7097662687301636, 0.6713776588439941 ], [ 2.9561755657196045, -1.8890782594680786, -0.7637854218482971 ] ]
[ false, false, false ]
C6H9N3O
C6H9N3O
A9B6C3D
[ "C", "H", "N", "O" ]
[ 0.3157894736842105, 0.47368421052631576, 0.15789473684210525, 0.05263157894736842 ]
[ 6, 6, 6, 6, 7, 6, 7, 7, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_019__ix_2324" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/3466/MD_4638035655459052122973466.json
null
{"cm5-atomic-charges": [-0.1701519936323166, -0.1717980057001114, -0.0037589999847114086, -0.16253699362277985, -0.4404450058937073, 0.3511269986629486, -0.29656898975372314, -0.2640179991722107, 0.15950900316238403, -0.13811400532722473, 0.09640800207853317, 0.09637299925088882, 0.08867300301790237, 0.09224800020456314, 0.12276399880647659, 0.09136799722909927, 0.09079799801111221, 0.3004400134086609, 0.157710000872612, 2.5999999706982635e-05], "hirshfeld-atomic-charges": [-0.07413399964570999, -0.07729999721050262, 0.011156000196933746, -0.07222100347280502, -0.1617249995470047, 0.18484799563884735, -0.2035900056362152, -0.15959100425243378, 0.08904200047254562, -0.07986599951982498, 0.04856700077652931, 0.046248000115156174, 0.0395050011575222, 0.041342999786138535, 0.044516000896692276, 0.04165299981832504, 0.0422229990363121, 0.1449050009250641, 0.09444499760866165, 2.5999999706982635e-05], "hirshfeld-atomic-dipoles": [[-0.03620000183582306, -0.025186000391840935, 0.02301499992609024], [-0.00113800005055964, 0.03149599954485893, -0.03670100122690201], [0.06807500123977661, 0.038221001625061035, -0.0014990000054240227], [-0.010873000137507915, -0.042642999440431595, 0.016780000180006027], [-0.0092550003901124, -0.07818300276994705, 0.11158899962902069], [-0.07185299694538116, -0.05759400129318237, -0.04064499959349632], [0.023097999393939972, -0.16488200426101685, -0.09704399853944778], [-0.1464029997587204, 0.057006001472473145, -0.01569500006735325], [-0.07658199965953827, -0.061632998287677765, -0.08022899925708771], [0.024230999872088432, 0.026583999395370483, 0.02021300047636032], [-0.10314299911260605, 0.03992300108075142, 0.10948199778795242], [-0.028977999463677406, -0.06486000120639801, -0.13374899327754974], [-0.04575499892234802, 0.11008500307798386, 0.0792670026421547], [-0.08211199939250946, -0.007331999950110912, -0.1299089938402176], [-0.004356000106781721, -0.06940700113773346, -0.14434200525283813], [0.0005029999883845448, 0.058851998299360275, 0.13161200284957886], [0.07903099805116653, -0.12529900670051575, 0.022818999364972115], [-0.036793000996112823, 0.09107200056314468, 0.16044600307941437], [0.08078400045633316, -0.14912499487400055, -0.06244799867272377], [-0.3777190148830414, -0.39290499687194824, -0.06703700125217438]], "hash": "4638035655459052122973466528520687286498086110630487466158312495271660556548830722587991546243257289194849463329986115278898448145649464926313233178210975", "id": "MD_4638035655459052122973466"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926595692035881066631326
4926595692035881066631326141165124212954370327330457987461986304903485871805694129815555892170171934896047024139526601206623322304378149777836904456409045
2025-04-16T20:58:52
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-15,088.602285
[ [ -0.7273128322246535, 2.2618911880716013, -2.1216853008186947 ], [ 2.070072606278423, -0.7569769787872805, 3.584650092644337 ], [ -0.5243228872128388, -3.228582815652318, 2.338890860899758 ], [ 0.45144918883853286, -0.6715498850407197, 0.6655211391386351 ], [ -0.38270658411885217, -1.4498506158853879, 2.491870015732437 ], [ 1.530115730585735, 1.5085467637427383, 1.1170283624809965 ], [ 0.3661497963429728, -2.762903414419556, 8.751958378919685 ], [ 1.704762586945654, -0.7539916230881526, 1.0246596324843547 ], [ -0.6816469763740759, -1.0783865062592959, 2.7989178535150874 ], [ -1.7365979335436552, -1.4595757795426794, -0.8040751971515655 ], [ -3.303773231145397, 4.010019386424819, -10.337999908096167 ], [ -3.0576939595123673, 1.007393125809035, -2.127566400860821 ], [ -0.19961112044524484, -0.029013355492892905, -1.5368290808923717 ], [ 0.6874291389913342, 0.4891420668810354, -0.8030028006170639 ], [ 0.46100607777729985, 0.5797845618284261, -2.5858149527160315 ], [ -0.20364753422812182, 1.6287342444505717, -0.4264893343617948 ], [ 1.0487524159942847, -0.09605030967237681, -1.7533094377587806 ], [ -0.4776175801792778, 0.6546670143125425, -1.9939394468803562 ], [ -0.8766174146044402, -0.9345256110237832, -0.6157949461114625 ], [ 0.5170984277912615, 2.5852845832417413, -0.13587226838546626 ], [ 0.721064771651769, 1.7444514971237652, -0.9760425320447595 ], [ 1.012734935789383, -0.9687827957544795, 2.814295324419499 ], [ 1.6009123512596968, -2.279724861644599, 0.6306300351595688 ] ]
[]
null
null
null
null
null
null
11.570195
3.195698
null
CO_1092006200788245104525096
10920062007882451045250968354666609541536413927727208541964723085046500772351482716472828489321954455436127560438909937080494460756732979084760071147603596
7630519526254730172821919411756877816489304175099496982818100746862801513327496014358292087351720451926163569398421955865504422399889143637886625653806767
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.5084569454193115, -1.1413850784301758, 0.6533121466636658 ], [ 1.9654369354248047, -0.2976921796798706, -0.08602158725261688 ], [ 1.8740265369415283, 1.3660967350006104, -0.14858995378017426 ], [ 0.550622284412384, 1.021628499031067, -0.8494720458984375 ], [ -0.6962394714355469, 1.3905832767486572, -0.13471263647079468 ], [ -0.5964212417602539, 1.0491642951965332, 1.2662885189056396 ], [ -1.4732012748718262, -0.014981848187744617, 1.0755882263183594 ], [ -0.7361480593681335, -1.3168057203292847, 0.8623774647712708 ], [ -0.3074929416179657, -1.3428592681884766, -0.7265310883522034 ], [ -1.6606000661849976, -0.6701328754425049, -1.2206770181655884 ], [ -1.9192376136779785, 0.42048442363739014, -0.11673887073993683 ], [ 0.8742551803588867, -0.4457069933414459, -0.8380391597747803 ], [ 1.7907103300094604, 1.6387051343917847, 0.9559592604637146 ], [ 2.640538215637207, 1.9234888553619385, -0.6216890215873718 ], [ 0.36778101325035095, 1.4291414022445679, -1.786394476890564 ], [ -0.9254584312438965, 2.4124341011047363, -0.23554152250289917 ], [ -2.186194658279419, -0.07836971431970596, 2.0115180015563965 ], [ 0.04571133479475975, -1.473920464515686, 1.7073768377304077 ], [ -1.3995928764343262, -2.1064651012420654, 1.1520251035690308 ], [ -0.22966215014457703, -2.4865307807922363, -0.9927030205726624 ], [ -2.3650710582733154, -1.5749382972717285, -0.9750073552131653 ], [ -1.8779150247573853, -0.30714550614356995, -2.3602545261383057 ], [ -2.859917163848877, 1.143389105796814, -0.27715498208999634 ] ]
[ false, false, false ]
C9H11NO2
C9H11NO2
A11B9C2D
[ "C", "H", "N", "O" ]
[ 0.391304347826087, 0.4782608695652174, 0.043478260869565216, 0.08695652173913043 ]
[ 8, 6, 6, 6, 6, 8, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
23
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_023__ix_3444" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/3819/MD_1082723424994980048773819.json
null
{"cm5-atomic-charges": [-0.3597550094127655, 0.2827869951725006, -0.14455999433994293, 0.006798999849706888, 0.007451000157743692, -0.2817479968070984, -0.003541999962180853, -0.16757699847221375, 0.05084900185465813, -0.1368889957666397, -0.08872400224208832, -0.34081700444221497, 0.11679799854755402, 0.11098899692296982, 0.1154249981045723, 0.12011100351810455, 0.10125599801540375, 0.10887899994850159, 0.09188900142908096, 0.11755900084972382, 0.09006500244140625, 0.09498400241136551, 0.1076740026473999, -9.899999713525176e-05], "hirshfeld-atomic-charges": [-0.32312700152397156, 0.17951799929141998, -0.05831899866461754, 0.018471000716090202, 0.046254001557826996, -0.19689400494098663, 0.022143999114632607, -0.07639999687671661, 0.04709799960255623, -0.060784999281167984, -0.045986998826265335, -0.11042000353336334, 0.06101800128817558, 0.05275699868798256, 0.03950199857354164, 0.04799700155854225, 0.045802000910043716, 0.05630199983716011, 0.03298500180244446, 0.06592299789190292, 0.04095400124788284, 0.05447399988770485, 0.06063700094819069, -9.899999713525176e-05], "hirshfeld-atomic-dipoles": [[-0.04586699977517128, 0.03541700169444084, -0.029301000759005547], [0.05840099975466728, 0.0001250000059371814, -0.03751299902796745], [0.02145400084555149, 0.04853900149464607, -0.022312000393867493], [-0.0030320000369101763, -0.0061519998125731945, -0.029810000211000443], [0.011873999610543251, 0.03922799974679947, 0.003719999920576811], [-0.04622200131416321, -0.0466810017824173, -0.09249900281429291], [0.006984000094234943, 0.012234999798238277, 0.07816500216722488], [0.012688999995589256, -0.00938399974256754, -0.016770999878644943], [0.07576999813318253, 0.012395000085234642, -0.0357539989054203], [0.019639000296592712, 0.026923000812530518, -0.01885800063610077], [-0.08073899894952774, -0.0007040000054985285, -0.013158000074326992], [-0.07108200341463089, -0.04789299890398979, 0.05232299864292145], [0.02105499990284443, 0.04524499922990799, 0.1504330039024353], [0.127127006649971, 0.09452400356531143, -0.07050999999046326], [-0.032526999711990356, 0.07167399674654007, -0.13444100320339203], [-0.035332001745700836, 0.15646600723266602, -0.01778700016438961], [-0.07890000194311142, -0.006709999870508909, 0.10892999917268753], [0.06859900057315826, -0.03537299856543541, 0.13461799919605255], [-0.08847499638795853, -0.1137320026755333, 0.058136001229286194], [0.004809999838471413, -0.15784500539302826, -0.025950999930500984], [-0.08319900184869766, -0.1128150001168251, 0.03409399837255478], [-0.03757699951529503, 0.0466420017182827, -0.13855800032615662], [-0.10621800273656845, 0.10180799663066864, -0.019927000626921654], [-0.2807680070400238, 0.15392999351024628, -0.08273199945688248]], "hash": "10827234249949800487738192948140888605056951393075189940818195377791762298718511739611935660778311239424036064383979715896525224629449604141353448172248072", "id": "MD_1082723424994980048773819"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926826988239101750192966
4926826988239101750192966568680772926236588449692451610755673617062026414670905786298265351688412226931226007948993705906443476260092725054358866085001432
2025-04-16T18:44:20
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-23,466.783495
[ [ 0.1622544877288546, 0.45792229150486613, 1.1471524768359764 ], [ 0.5687599828220928, 1.9777875067894817, 0.7401984687956825 ], [ 1.1176603050082754, -0.3749909095061356, -0.29949313922596804 ], [ 1.059355142445714, 0.6682734444896377, 0.337037256335076 ], [ -0.2876854238714646, -2.0099727837057646, 2.028214574156341 ], [ 0.4966432672553672, -0.2932282004960748, -1.3599268364526598 ], [ 0.31113113533499553, 0.029614281872410605, 0.4793596796824141 ], [ -1.4999932381557528, -0.7635296064636636, -1.542973034154458 ], [ -0.5334521961740533, -0.7494990935847926, 1.0829430004297578 ], [ 0.4442715625012678, 1.338924935137029, -1.927991773728027 ], [ 0.5357059116436921, -0.848792074822945, 0.6563196545150173 ], [ -1.0529268454574456, -2.2996485883179236, -0.3904065970183084 ], [ -0.3051342450535715, 1.1607956030661475, -2.1423109155348294 ], [ 0.07473929859612452, 0.09506006110475732, 0.23045587635082243 ], [ -0.4083267648103311, -0.8441335007479323, -0.05836934897722159 ], [ -1.0022674373346476, 1.9725699768120923, -1.6293645650528528 ], [ -0.10992492768212068, 0.1072944821178691, 0.690639840894848 ], [ -0.17079384681468707, -0.7094048035275364, 0.14507474136962964 ], [ 0.44749407404617203, 0.7489460171605331, 1.2555768451267468 ], [ 0.1524899417052094, 0.33601085657980956, 0.5578637386312129 ] ]
[]
null
null
null
null
null
null
2.869914
1.538486
null
CO_1000662752542002482311971
1000662752542002482311971034022104229012258936019907394948137774347924912789375669447547066555165545385116555262675496529250242153070605531496151102173854
5158156458198878000983661119703818096539663622878538729531035664367644647894411576019813128470809078488099172141238818743273978420090380767294609079869077
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.4483219087123871, 2.754725456237793, 0.19713596999645233 ], [ 0.5163204669952393, 1.4833444356918335, -0.6080062985420227 ], [ -0.15754683315753937, 0.3652823567390442, -0.03330991044640541 ], [ 0.6183614134788513, -0.9415108561515808, -0.00238245353102684 ], [ 2.3691887855529785, -0.8917092084884644, -0.5991227030754089 ], [ 0.27883851528167725, -0.19766664505004883, 1.2778359651565552 ], [ -0.7067787051200867, -0.6691524386405945, 2.0772182941436768 ], [ -1.602452278137207, 0.2721979320049286, -0.3108539879322052 ], [ -2.16548752784729, -0.5258567929267883, -1.4592000246047974 ], [ -2.2983460426330566, -0.9494761228561401, -0.0259824488312006 ], [ -0.46300753951072693, 3.381495714187622, -0.056970007717609406 ], [ 1.3025362491607666, 3.5717482566833496, 0.13113851845264435 ], [ 0.4543522596359253, 2.3823018074035645, 1.3148709535598755 ], [ 0.24485638737678528, 1.604079008102417, -1.581789493560791 ], [ 0.052069902420043945, -1.8022714853286743, -0.2613529562950134 ], [ 2.860809087753296, -2.000459909439087, 0.26184841990470886 ], [ 1.154212236404419, 0.2480209618806839, 1.7304339408874512 ], [ -2.1012215614318848, 1.2420966625213623, -0.09889156371355057 ], [ -1.6775684356689453, -1.243388056755066, -2.1736865043640137 ], [ -3.120736837387085, -0.24453459680080414, -1.926051378250122 ] ]
[ false, false, false ]
C6H10FNOS
C6FH10NOS
A10B6CDEF
[ "C", "F", "H", "N", "O", "S" ]
[ 0.3, 0.05, 0.5, 0.05, 0.05, 0.05 ]
[ 6, 7, 6, 6, 16, 6, 9, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
20
6
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_020__ix_7007" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/9647/MD_9770257664370111824609647.json
null
{"cm5-atomic-charges": [-0.11781100183725357, -0.5272830128669739, 0.0663990005850792, -0.1271660029888153, -0.134102001786232, -0.021911000832915306, -0.08455800265073776, 0.008550000376999378, -0.08857999742031097, -0.25600600242614746, 0.08180499821901321, 0.09091900289058685, 0.10054799914360046, 0.3144789934158325, 0.11588899791240692, 0.11422599852085114, 0.12245099991559982, 0.11713899672031403, 0.1161549985408783, 0.1087459996342659, -0.00011100000119768083], "hirshfeld-atomic-charges": [-0.04376799985766411, -0.1920900046825409, 0.023663999512791634, -0.06367400288581848, -0.09125900268554688, 0.044700998812913895, -0.0999080017209053, 0.03462599962949753, -0.012524999678134918, -0.18794800341129303, 0.02884100005030632, 0.046199001371860504, 0.04730699956417084, 0.12371999770402908, 0.04852699860930443, 0.06709799915552139, 0.058830998837947845, 0.05348299816250801, 0.06271599978208542, 0.05134899914264679, -0.00011100000119768083], "hirshfeld-atomic-dipoles": [[0.016933999955654144, -0.029131999239325523, -0.05144000053405762], [-0.14223000407218933, 0.03411399945616722, -0.008586999960243702], [-0.020708000287413597, 0.07845400273799896, -0.04222099855542183], [0.03232400119304657, -0.0338749997317791, -0.023643000051379204], [-0.07945899665355682, -0.04102199897170067, 0.08200400322675705], [-0.06314200162887573, -0.020054999738931656, 0.15292200446128845], [0.036097001284360886, 0.01765199936926365, -0.03386000171303749], [-0.011718000285327435, 0.011277000419795513, 0.06174499914050102], [-0.018098000437021255, -0.03553900122642517, -0.03350700065493584], [0.038116998970508575, 0.05211599916219711, -0.05185500159859657], [-0.10265100002288818, 0.08792100101709366, -0.039191000163555145], [0.08993499726057053, 0.11519599705934525, 0.002767000114545226], [0.008465999737381935, -0.03575100004673004, 0.13434700667858124], [-0.05117600038647652, 0.032676998525857925, -0.19844099879264832], [-0.07605999708175659, -0.1465030014514923, -0.03853999823331833], [0.047231998294591904, -0.0919400006532669, 0.07099000364542007], [0.11455199867486954, 0.0602479986846447, 0.08993300050497055], [-0.07094500213861465, 0.1296990066766739, 0.028049999848008156], [0.046348001807928085, -0.10141800343990326, -0.12002799659967422], [-0.13460400700569153, 0.03454900160431862, -0.08236200362443924], [-0.34078699350357056, 0.11867000162601471, -0.10091599822044373]], "hash": "9770257664370111824609647961114490749795677645324053350010526284715982871677908102049121936452893661208607009612800472463333240068100638730083161449272606", "id": "MD_9770257664370111824609647"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926979936016132302868351
4926979936016132302868351193790562831612222773876519568407470653246715502391670454915955550597906756893319346861463328689534579337357181984022705899474298
2025-04-16T21:38:17
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-14,070.315456
[ [ 1.1713695403488653, 1.418569967636644, -1.6293144881185448 ], [ -1.343390196026363, -1.0697650625630264, -0.5230916940840185 ], [ -1.522266627299369, -5.070440437705043, -1.596851760657321 ], [ 2.2265309929720694, -2.913884965876785, 0.45693104190541206 ], [ -4.590578113328771, 0.9511695012405615, 2.3877677734499425 ], [ 2.0233271059160094, -1.867798893208618, 2.502601482480569 ], [ -4.949427397173315, -1.3734810609188874, 3.347449846671294 ], [ -0.5842571720654065, -3.8679432169087917, 0.5061562628488805 ], [ -0.9912138157338221, -2.5426968876112612, 1.6169315976116865 ], [ 0.7338439187096591, -1.2121892363614002, -0.2891500221445037 ], [ -2.4496571875170803, 2.1114949487979633, -0.13870509977835313 ], [ 0.9861974044561634, 2.855117351949218, -1.3181397635492327 ], [ 0.54737297568979, -0.42052217092447164, 1.733591898300805 ], [ -1.3430213094596692, 0.07409967726768402, -0.06743121500249119 ], [ 0.049619025600070026, -0.6428123645034145, -0.01332305422061419 ], [ -0.3528081707643513, -0.35851400153639934, 0.5826362607707017 ], [ 3.8839272877623907, 3.2320811051320093, 0.14308624865100295 ], [ 0.3197094966485101, 0.5899563630819947, 1.0071818700780677 ], [ -1.194739249420701, 3.029425023243966, -0.5945580684117712 ], [ 0.004435703523724215, -0.003362544336013096, -1.3237607473698318 ], [ -0.18105413167966072, 1.822912929856215, -1.2738203588726336 ], [ -1.4205011734574957, 0.18282723782709143, -0.05788576823773233 ], [ 2.1987370779874067, 2.265743665422693, -1.7236547693203597 ], [ 3.8806092346980834, 1.794843895843796, -1.5819187985726268 ], [ 0.5254338044660389, -0.7027106628950929, -1.7327126122113572 ], [ -1.6767491038644107, 3.23364910112366, 0.36546443166107795 ], [ 2.0256497025129, -3.445594758436765, -3.646172951661965 ], [ 1.55333662803902, 0.9891562011334519, 3.707665805067134 ], [ 0.4695630499549056, 0.9406689560639955, -0.8469731366230366 ] ]
[]
null
null
null
null
null
null
6.130963
3.018501
null
CO_1125990230360279851331909
11259902303602798513319092943066807276557050311984587143253703610546362445640203689336882885757404387786992596870987841898488107133709316087568091094337453
11118978131036581188664571121589107260149863240711459286641679364605539080309726339643576395021890472367330897984584606272089906312224820249171450981662169
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.620584726333618, -1.3134114742279053, -0.8889560103416443 ], [ 1.815199375152588, -0.01917179673910141, -0.589214026927948 ], [ 2.025822877883911, 0.5933570861816406, 0.8499178290367126 ], [ 0.8874195218086243, 1.1668891906738281, 1.4879627227783203 ], [ -0.25984522700309753, 0.4949519634246826, 1.035652995109558 ], [ -0.18286870419979095, -0.9920861721038818, 0.6999195218086243 ], [ -1.4596766233444214, -1.685343861579895, 0.3331393599510193 ], [ -2.5607194900512695, -0.600504457950592, 0.29709234833717346 ], [ -2.106523275375366, 0.33695995807647705, -0.7254656553268433 ], [ -0.6819878816604614, 0.7307989597320557, -0.44474801421165466 ], [ -0.43834710121154785, 2.034505605697632, -1.0544674396514893 ], [ 0.34219974279403687, -0.5909990668296814, -0.6296532154083252 ], [ 2.3911819458007812, -1.4840601682662964, -2.007066488265991 ], [ 3.753845453262329, -1.2559025287628174, -0.7673835158348083 ], [ 2.227475643157959, -2.089642286300659, -0.24579299986362457 ], [ 1.9899452924728394, 0.7233006358146667, -1.4061508178710938 ], [ 2.7325961589813232, 1.2615760564804077, 0.6771963238716125 ], [ 2.382035970687866, -0.3328697979450226, 1.3208460807800293 ], [ 1.0131340026855469, 2.0893936157226562, 1.2515459060668945 ], [ -1.0167971849441528, 0.6930196285247803, 1.8585439920425415 ], [ 0.35150378942489624, -1.774637222290039, 1.4011346101760864 ], [ -1.1381832361221313, -2.2845585346221924, -0.5493451952934265 ], [ -2.00099778175354, -2.526224374771118, 1.1130973100662231 ], [ -3.626527786254883, -1.0342155694961548, 0.4426654875278473 ], [ -2.284961223602295, -0.046927567571401596, -1.6971099376678467 ], [ -2.7758419513702393, 1.1006197929382324, -0.675177812576294 ], [ -1.0553131103515625, 2.8899154663085938, -0.26083704829216003 ], [ -0.9784892797470093, 1.9531688690185547, -2.0832479000091553 ], [ 0.13949298858642578, -1.4185209274291992, -1.3305879831314087 ] ]
[ false, false, false ]
C9H17N3
C9H17N3
A17B9C3
[ "C", "H", "N" ]
[ 0.3103448275862069, 0.5862068965517241, 0.10344827586206896 ]
[ 6, 6, 6, 7, 6, 6, 6, 7, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
29
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_029__ix_550" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/0108/MD_3436472532972002242920108.json
null
{"cm5-atomic-charges": [-0.24794700741767883, -0.09784699976444244, -0.07948700338602066, -0.5894240140914917, 0.03537699952721596, -0.09063199907541275, -0.0541360005736351, -0.5104659795761108, -0.0918470025062561, 0.08434499800205231, -0.546425998210907, -0.09292300045490265, 0.08395999670028687, 0.0796160027384758, 0.08708100020885468, 0.08771499991416931, 0.11914300173521042, 0.09697400033473969, 0.3369550108909607, 0.09585999697446823, 0.09431099891662598, 0.0879260003566742, 0.0728980004787445, 0.2685840129852295, 0.09408999979496002, 0.10806100070476532, 0.22207500040531158, 0.25883400440216064, 0.08742400258779526, 9.600000339560211e-05], "hirshfeld-atomic-charges": [-0.10959800332784653, -0.03506600111722946, -0.020282000303268433, -0.19703200459480286, 0.017735999077558517, -0.04559500142931938, -0.013000999577343464, -0.21650800108909607, -0.03748700022697449, 0.03992199897766113, -0.2551810145378113, -0.03901800140738487, 0.03809399902820587, 0.03453800082206726, 0.031564000993967056, 0.030358999967575073, 0.036341000348329544, 0.029594000428915024, 0.11344300210475922, 0.025293000042438507, 0.04465699940919876, 0.02765900082886219, 0.02932799980044365, 0.13682499527931213, 0.022964000701904297, 0.025248000398278236, 0.13110899925231934, 0.12675200402736664, 0.027439000084996223, 9.600000339560211e-05], "hirshfeld-atomic-dipoles": [[0.01006499957293272, 0.0035749999806284904, 0.014004000462591648], [0.027296999469399452, 0.019317999482154846, 0.01741199940443039], [-0.023437999188899994, 0.05424899980425835, 0.025105999782681465], [-0.027734000235795975, 0.03728200122714043, -0.1598290055990219], [0.059358999133110046, 0.033045001327991486, 0.022203000262379646], [0.005133999977260828, -0.01858700066804886, 0.06300599873065948], [-0.007608000189065933, 0.02982800081372261, -0.020130999386310577], [-0.01998800039291382, -0.041512999683618546, -0.13900400698184967], [-0.005644999910145998, -0.00995699968189001, 0.004372000228613615], [0.009983000345528126, 0.040320999920368195, -0.03115300089120865], [-0.18855899572372437, -0.11615800112485886, 0.024670999497175217], [0.0276040006428957, -0.008461999706923962, -0.04425400123000145], [-0.027058999985456467, -0.007369999773800373, -0.14126500487327576], [0.14364400506019592, 0.006616000086069107, 0.015430999919772148], [-0.04524200037121773, -0.10592100024223328, 0.087738998234272], [0.04437800124287605, 0.08442399650812149, -0.10377699881792068], [0.10961700230836868, 0.12146099656820297, -0.03174600005149841], [0.044137999415397644, -0.10945499688386917, 0.05433899909257889], [0.04265400022268295, 0.19504700601100922, -0.03196899965405464], [-0.06073300167918205, 0.02808300033211708, 0.11435700207948685], [0.04621399939060211, -0.09824100136756897, 0.08599899709224701], [0.04801499843597412, -0.0825899988412857, -0.09219200164079666], [-0.06387799978256226, -0.07668200135231018, 0.0661650002002716], [-0.17630599439144135, -0.06579600274562836, 0.035847000777721405], [-0.04084499925374985, -0.042573001235723495, -0.12590600550174713], [-0.1147800013422966, 0.09669599682092667, 0.004912000149488449], [-0.06692499667406082, 0.09551200270652771, 0.10293900221586227], [-0.07199300080537796, -0.020222999155521393, -0.16524699330329895], [-0.017163999378681183, -0.10492199659347534, -0.07901600003242493], [-0.3397969901561737, -0.06299299746751785, -0.42698898911476135]], "hash": "3436472532972002242920108813855106142007041516221100400975384488923581174303402452360011007649884029312767897609040228295509872832459628490830573840605260", "id": "MD_3436472532972002242920108"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926739583384863869277685
492673958338486386927768506359653619317225982972814412133246833313121175711622716165573727307692024585169839865921414795168750888689601068491645846770891
2025-04-16T16:08:30
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-5,226.794142
[ [ -0.13007180842682614, -0.22791188699172854, 0.1676594767563836 ], [ -0.19997566075979584, 0.08043169780178433, -0.18731295017694496 ], [ 0.3191003370989351, 0.12529885062559937, 0.04951113907731409 ], [ 0.1537578308871056, -0.2178259463927324, -0.18390448746529756 ], [ 0.00461962411639789, 0.16561292419135026, 0.1849394149980916 ], [ -0.23724910646360212, 0.2277379608782895, -0.04703663273170137 ], [ -0.10738480306618567, -0.13286383826898637, -0.1719810705705194 ], [ 0.24716200793939244, 0.08076440150260841, -0.039502160720158254 ], [ -0.04995841340586563, -0.10124416334618458, 0.22762723915460964 ] ]
[]
null
null
null
null
null
null
0.346376
0.289695
null
CO_1139259965888582883672884
11392599658885828836728842726320211776654565692791597760866829498990135710901848211172984664280029037047526665836706887244034688585150311859936420941487210
6814898148282434091269578590239318617255980259720083581194633038249730579279281597398603069115389779593544678837306046755117521644560574151185053568027359
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.9788869619369507, -0.21429114043712616, 0.09288465231657028 ], [ -2.534520149230957, 0.21235619485378265, -0.5607106685638428 ], [ -1.122649908065796, 0.22011291980743408, -0.01465484406799078 ], [ 0.6751317381858826, 0.707486093044281, -0.0932244136929512 ], [ 0.9887112975120544, 1.2805006504058838, 0.6103740930557251 ], [ 1.3966293334960938, -0.5186294913291931, -0.004950494505465031 ], [ 1.0249701738357544, -1.1559988260269165, -0.8001468181610107 ], [ 2.4662647247314453, -0.3683878481388092, -0.14891937375068665 ], [ 1.2274894714355469, -1.0223658084869385, 0.9464786648750305 ] ]
[ false, false, false ]
CH6O2
CH6O2
A6B2C
[ "C", "H", "O" ]
[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]
[ 8, 1, 1, 8, 1, 6, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_009__ix_1" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/6746/MD_6037802098071941037176746.json
null
{"cm5-atomic-charges": [-0.7128729820251465, 0.3291440010070801, 0.2967289984226227, -0.45252400636672974, 0.3605769872665405, -0.14084400236606598, 0.1172339990735054, 0.09924499690532684, 0.10328999906778336, -2.2000000171829015e-05], "hirshfeld-atomic-charges": [-0.3788340091705322, 0.16068600118160248, 0.11323799937963486, -0.21326400339603424, 0.18730099499225616, -0.011562000028789043, 0.05625699833035469, 0.04120099917054176, 0.04495599865913391, -2.2000000171829015e-05], "hirshfeld-atomic-dipoles": [[0.03926999866962433, 0.13311700522899628, -0.12058699876070023], [-0.11924999952316284, 0.10225600004196167, -0.15047399699687958], [0.06658399850130081, 0.06459300220012665, -0.024740999564528465], [0.03758599981665611, -0.046491000801324844, 0.10652899742126465], [0.06439600139856339, 0.13129399716854095, 0.15751099586486816], [-0.03040900081396103, 0.05088900029659271, 0.003700000001117587], [-0.049049001187086105, -0.10152000188827515, -0.11670300364494324], [0.1472650021314621, 0.011924000456929207, -0.018768999725580215], [-0.01863499917089939, -0.0765800029039383, 0.12929299473762512], [0.13775800168514252, 0.2694830000400543, -0.034240998327732086]], "hash": "6037802098071941037176746840287424329334094391101456721338115806477231448145838197737363576924334391538687412642361789743764367338809143395278691660452734", "id": "MD_6037802098071941037176746"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926201443305770945463921
4926201443305770945463921259250960559827507506280424683638010622784775664702839634490909895245043993397657933267176108160072514602426690673014974033752319
2025-04-16T21:51:00
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-43,988.058893
[ [ 0.581436391068402, 0.9684277969205798, 1.1286127590373614 ], [ 0.013784004037868128, 0.04699159580261128, -0.26626438165678545 ], [ -0.3299062096563423, -0.2206415068186502, 0.49529519415639084 ], [ 0.4183576359871353, -0.2560586213485747, -0.09629694364235909 ], [ 0.6622898083765553, -2.088180385176054, 0.226894914675512 ], [ 3.5677062476732724, 2.403393196138397, 1.2282765021929862 ], [ 0.6660685895105585, -2.555908885902947, 0.07335912278635132 ], [ -1.2463488014812896, 0.856288308051971, 1.1862511076851907 ], [ 2.145823802339501, 1.6230255753097775, -0.7258388571977208 ], [ -0.1447707318028492, -0.344958433913533, -0.03241592922295641 ], [ 0.30341449770431156, 0.3438524584630606, -2.437484640408378 ], [ 1.0821278817480366, 3.7733922881978836, 1.1769256471695513 ], [ 0.861763724104015, -1.6100373012974796, -0.6393934986634606 ], [ -0.33174217806872797, 0.3087480460042018, 1.8290490776042494 ], [ -2.9213075028887223, -0.25154323283977653, -0.062356775556648536 ], [ 0.9564692425412783, 1.0280707434954126, -1.1857396944593128 ], [ -2.340932661731399, 3.1588420681519422, 2.3603838000084814 ], [ 4.4842649845336116, -2.4386872977942673, 0.43824626318980375 ], [ 1.665200997879872, -2.397532572899369, 2.1151031236962576 ], [ -0.9352656143040424, 1.0112613155585433, -0.6401754185678825 ], [ 2.210798725974383, -0.3644432524768983, 1.7371007302929822 ], [ 1.7463945632711637, -1.0295740652277747, -2.040077333590458 ], [ -5.051775324830033, 1.7635022226670087, -1.9755782422018144 ], [ -0.21573105285999034, 0.04164995688466543, 1.0381015386444825 ], [ -0.12183464691344063, -3.2301793980720555, 4.445616944722857 ], [ -3.6006142949167126, 1.5894291222750716, -1.2421461910712914 ], [ -0.1356529917285333, 0.17485850490084653, -0.09200279584029594 ], [ -0.1833205311096341, -1.7989102645539765, -0.756443061352058 ], [ 0.1866651558670701, 1.5405970154029518, -0.7718509940353349 ], [ -0.4690435271040387, -0.6658811051178407, 0.7915540375386423 ], [ -1.0330218722919087, 1.0937021412731651, -0.421019544362087 ], [ -3.3711196118677282, -1.4949957831265064, -1.494229018083783 ], [ -0.0601991401361975, 0.5652966661001674, -0.27444195009778977 ], [ 0.052147080813189174, -0.5708855662169032, -0.13755794263848278 ], [ 0.5087092741657748, -1.2487299901187265, 1.5868609054113225 ], [ 3.560734403070107, -1.5427219398907317, -3.414337425359865 ], [ -3.8876483891886586, 0.5361774356516544, -3.1534576826404015 ], [ -0.043800597753563326, -2.4745089305556816, 4.286221860080017 ], [ -0.7644901915436275, -2.6174329613643237, 0.647879106141162 ], [ -0.14720690116345464, 1.2681235500583858, 3.186632942027234 ], [ 0.11645052749896963, 4.344338676602206, 0.57577455501192 ], [ -0.45486557110583375, 1.6492766341402554, 0.2430846658928984 ], [ -0.8981947951833632, -1.3431609977501073, -4.475577548763993 ], [ 0.7840490864627531, -0.9272563459241409, 0.7982510672249883 ], [ -0.39424077702801863, -0.6104047824921168, 1.3787141005540684 ], [ -1.245595315949486, 0.8354234087135003, -1.6653710972640194 ], [ -0.4526063309541711, 1.0141103281875414, 0.32060332937778213 ], [ 0.013783609643996584, -0.24133572389367752, 0.43730808094887236 ], [ 0.5132375873893994, -0.3007745613445649, -0.11555929238395195 ], [ -0.7328713719328364, -0.4016175960290795, -0.5970590767584225 ], [ -0.928317186243033, 0.8663348155994574, -1.6721792288127166 ], [ -0.024395684338919157, -0.0838360296732029, 1.32792990557675 ], [ 2.843828956704957, -0.8692579299267937, -0.8839758855789631 ], [ 4.171265898452679, 0.18163342500095542, 0.46846855469230847 ], [ -3.3973562761138507, 2.4913364024081517, -2.1567306397280235 ], [ 1.7474034006198131, -1.4986284896403925, -2.102938888953169 ] ]
[]
null
null
null
null
null
null
5.703796
2.550063
null
CO_2229147002722672343520558
2229147002722672343520558465058772600610592993153419383571847985204188664867449867095650963723293553340502214021746108008139321410681156568532641713641812
9772875972521192441444657565620222711913796088265375373432829427947198304847633208813029621536929548309014181992979827800675483458146521609361219573756905
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.619332790374756, -2.1900224685668945, -2.0863168239593506 ], [ 2.7985341548919678, -2.3511364459991455, -0.6168457269668579 ], [ 2.324496030807495, -0.9936267733573914, 0.01279141753911972 ], [ 1.8430535793304443, -0.944151759147644, 1.138859510421753 ], [ 4.2744598388671875, -2.6468636989593506, -0.24774780869483948 ], [ 4.284873962402344, -3.3294594287872314, 1.497793197631836 ], [ 2.4939677715301514, 0.1371200680732727, -0.7537404298782349 ], [ 2.2856180667877197, 1.428311824798584, -0.2199666053056717 ], [ 0.7447595596313477, 1.7631901502609253, -0.41708892583847046 ], [ 0.37286680936813354, 2.695096492767334, -1.1167173385620117 ], [ 3.249650478363037, 2.517474412918091, -0.6577332615852356 ], [ 3.4222896099090576, 3.6327996253967285, 0.40310773253440857 ], [ 4.689802169799805, 2.031250476837158, -1.263020396232605 ], [ 5.539675235748291, 0.7008212208747864, -0.34954768419265747 ], [ -0.03665471449494362, 0.8912572860717773, 0.21186383068561554 ], [ -1.505110263824463, 0.9843359589576721, 0.10294637084007263 ], [ -2.142705202102661, 1.5861014127731323, 1.3451166152954102 ], [ -3.2519278526306152, 2.202747344970703, 1.3370003700256348 ], [ -2.212430000305176, -0.35699543356895447, -0.10686765611171722 ], [ -3.705608367919922, -0.2021763175725937, -0.331743448972702 ], [ -4.6254472732543945, -1.4308255910873413, -0.24951578676700592 ], [ -5.846312999725342, -1.1527254581451416, -0.9437833428382874 ], [ -7.069270133972168, -0.8552594184875488, -0.543163001537323 ], [ -7.983739852905273, -0.4566322863101959, -1.4287735223770142 ], [ -7.438544750213623, -0.9060362577438354, 0.7532186508178711 ], [ -1.3744878768920898, 1.446425437927246, 2.580373764038086 ], [ 3.462411403656006, -1.703376054763794, -2.4012441635131836 ], [ 2.7431676387786865, -3.0631661415100098, -2.517392873764038 ], [ 2.2144076824188232, -3.24004864692688, -0.1933007538318634 ], [ 4.969618320465088, -1.8331935405731201, -0.532988429069519 ], [ 4.71634578704834, -3.5661306381225586, -0.7389341592788696 ], [ 5.679834365844727, -2.689995288848877, 2.0678985118865967 ], [ 2.5554821491241455, -0.06147105619311333, -1.7382397651672363 ], [ 2.4079911708831787, 1.3865935802459717, 0.8739818930625916 ], [ 2.784665584564209, 3.0793659687042236, -1.5745203495025635 ], [ 2.2451324462890625, 4.042834758758545, 1.3926851749420166 ], [ 4.579336166381836, 3.485755443572998, 1.2952252626419067 ], [ 3.5615599155426025, 4.646782875061035, -0.5627337694168091 ], [ 5.294378280639648, 3.0536491870880127, -1.4024436473846436 ], [ 4.605917930603027, 1.5685224533081055, -2.4174559116363525 ], [ 5.081059455871582, -0.4432608485221863, -0.40805214643478394 ], [ 6.525565147399902, 0.353493332862854, -0.7815256118774414 ], [ 5.763307571411133, 1.0640876293182373, 0.9590135216712952 ], [ 0.32251694798469543, 0.3812454044818878, 0.9775111079216003 ], [ -1.6264251470565796, 1.6745989322662354, -0.7984569072723389 ], [ -1.8858205080032349, -0.9478979706764221, 0.8771641850471497 ], [ -1.7184547185897827, -1.0037821531295776, -0.8891732096672058 ], [ -3.8040783405303955, 0.1964312046766281, -1.3708361387252808 ], [ -4.179337024688721, 0.5879724621772766, 0.2805505096912384 ], [ -4.013433456420898, -2.233431816101074, -0.6846678256988525 ], [ -4.6403045654296875, -1.8001388311386108, 0.8558961153030396 ], [ -5.765588283538818, -1.038869857788086, -1.9770221710205078 ], [ -8.957393646240234, -0.19599056243896484, -0.9704490303993225 ], [ -8.55908489227295, -1.0766584873199463, 0.7950576543807983 ], [ -6.720766067504883, -1.6060266494750977, 1.3940887451171875 ], [ -1.9846550226211548, 1.947383165359497, 3.2779338359832764 ] ]
[ false, false, false ]
C15H30N6O4S
C15H30N6O4S
A30B15C6D4E
[ "C", "H", "N", "O", "S" ]
[ 0.26785714285714285, 0.5357142857142857, 0.10714285714285714, 0.07142857142857142, 0.017857142857142856 ]
[ 7, 6, 6, 8, 6, 16, 7, 6, 6, 8, 6, 6, 6, 6, 7, 6, 6, 8, 6, 6, 6, 7, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
56
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_056__ix_464" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7338/MD_8113706070902810857017338.json
null
{"cm5-atomic-charges": [-0.7056139707565308, 0.029211999848484993, 0.2908479869365692, -0.34411999583244324, -0.1709589958190918, -0.13175399601459503, -0.49136000871658325, 0.03942900151014328, 0.2897219955921173, -0.36123400926589966, -0.08740700036287308, -0.15336400270462036, -0.12898500263690948, -0.22801199555397034, -0.49965900182724, 0.04475399851799011, 0.27901801466941833, -0.3214710056781769, -0.14449399709701538, -0.17545999586582184, -0.03614800050854683, -0.4715319871902466, 0.34436801075935364, -0.6507580280303955, -0.565788984298706, -0.3756929934024811, 0.29898399114608765, 0.32013899087905884, 0.12616099417209625, 0.09946099668741226, 0.0941850021481514, 0.1102370023727417, 0.335317999124527, 0.12640699744224548, 0.09343399852514267, 0.06382499635219574, 0.058775000274181366, 0.06631200015544891, 0.08727800101041794, 0.07131800055503845, 0.07244600355625153, 0.07108599692583084, 0.06561599671840668, 0.3338949978351593, 0.1416659951210022, 0.08471900224685669, 0.09953200072050095, 0.09558100253343582, 0.09988299757242203, 0.0989449992775917, 0.10416900366544724, 0.34003400802612305, 0.2507849931716919, 0.30376800894737244, 0.26458099484443665, 0.34773099422454834, -0.0001900000061141327], "hirshfeld-atomic-charges": [-0.2451390027999878, 0.031127000227570534, 0.19407199323177338, -0.2900800108909607, -0.06833899766206741, -0.0991860032081604, -0.1278039962053299, 0.025054000318050385, 0.1841370016336441, -0.3135659992694855, -0.03819100186228752, -0.09324900060892105, -0.053043000400066376, -0.12414000183343887, -0.13009299337863922, 0.041565001010894775, 0.2354770004749298, -0.26993799209594727, -0.05701800063252449, -0.07693000137805939, 0.0020520000252872705, -0.12597499787807465, 0.13668100535869598, -0.4166480004787445, -0.23007799685001373, -0.21777400374412537, 0.11068399995565414, 0.11724600195884705, 0.06340999901294708, 0.04318099841475487, 0.04020199924707413, 0.07793699949979782, 0.12595699727535248, 0.04593199864029884, 0.03862199932336807, 0.04806099832057953, 0.03789699822664261, 0.04022299870848656, 0.045405998826026917, 0.03367999941110611, 0.03054800070822239, 0.0263030007481575, 0.04040500149130821, 0.10887300223112106, 0.06770899891853333, 0.03537299856543541, 0.04690299928188324, 0.03724899888038635, 0.03254900127649307, 0.035673998296260834, 0.050540000200271606, 0.1529659926891327, 0.09543000161647797, 0.1569249927997589, 0.13722699880599976, 0.20372100174427032, -0.0001900000061141327], "hirshfeld-atomic-dipoles": [[0.1668580025434494, -0.08623000234365463, 0.05493500083684921], [-0.027437999844551086, 0.0059540001675486565, -0.0466650016605854], [-0.0011119999689981341, -0.004728000145405531, -0.035385001450777054], [-0.017782000824809074, 0.05114400014281273, -0.05929800122976303], [-0.012191000394523144, 0.023583000525832176, -0.001585999969393015], [0.009240999817848206, 0.05212600156664848, -0.1136310026049614], [-0.023993000388145447, 0.03810200095176697, -0.042994000017642975], [-0.013109000399708748, -0.03755699843168259, -0.049956999719142914], [0.008953999727964401, -0.01295899972319603, 0.008204000070691109], [0.007151000201702118, -0.05097299814224243, 0.03909900039434433], [0.004528000019490719, -0.04634900018572807, 0.012218999676406384], [-0.01882999949157238, -0.08130999654531479, -0.03749699890613556], [-0.011083000339567661, -0.0010819999733939767, 0.02572700008749962], [-0.004770999774336815, 0.02231300063431263, -0.04137599840760231], [-0.02226799912750721, -0.01014699973165989, 0.051986999809741974], [0.03515300154685974, -0.0021959999576210976, 0.008627000264823437], [0.049306999891996384, -0.02095000073313713, 0.04545599967241287], [0.018484000116586685, -0.03130900114774704, -0.024802999570965767], [-0.01788399927318096, 0.01947000063955784, -0.030473999679088593], [0.01916700042784214, -0.026934999972581863, 0.007056000176817179], [-0.07143999636173248, 0.009902000427246094, -0.02246600016951561], [0.029637999832630157, 0.03475100174546242, 0.0006290000164881349], [0.09240400046110153, -0.02566700056195259, 0.058462999761104584], [-0.044787000864744186, -0.013651000335812569, 0.24819999933242798], [-0.0238489992916584, -0.13100600242614746, -0.06980899721384048], [-0.09648899734020233, 0.05618700012564659, 8.199999865610152e-05], [0.14883899688720703, 0.07624000310897827, -0.0782419964671135], [0.029534999281167984, -0.1832199990749359, -0.1016089990735054], [-0.08229599893093109, -0.12557600438594818, 0.03711500018835068], [0.09491799771785736, 0.07450100034475327, -0.05848599970340729], [0.06937500089406967, -0.11972399801015854, -0.07530699670314789], [0.10056599974632263, 0.04320799931883812, 0.04499899968504906], [0.008732999674975872, 0.0005590000073425472, -0.17979000508785248], [0.0160559993237257, 0.0063669998198747635, 0.13472600281238556], [-0.031560998409986496, 0.0677890032529831, -0.1178790032863617], [-0.09316100180149078, 0.034001000225543976, 0.0868849977850914], [0.09947100281715393, -0.01471600029617548, 0.0793130025267601], [0.001120000029914081, 0.06598000228404999, -0.12380900233983994], [0.0691479966044426, 0.12710599601268768, -0.03487300127744675], [-0.003975000232458115, -0.044179998338222504, -0.1287969946861267], [-0.0038580000400543213, -0.11314500123262405, -0.02008800022304058], [0.12808500230312347, -0.07268600165843964, -0.06061600148677826], [0.03135500103235245, 0.03099299967288971, 0.12489300221204758], [0.023768000304698944, -0.06025400012731552, 0.12757399678230286], [-0.03834100067615509, 0.06623899936676025, -0.12065599858760834], [0.04573199898004532, -0.0656760036945343, 0.10112500190734863], [0.05972899869084358, -0.0922359973192215, -0.10530400276184082], [-0.009310999885201454, 0.05145300179719925, -0.13522399961948395], [-0.08419100195169449, 0.07205100357532501, 0.05877700075507164], [0.08533599972724915, -0.10087600350379944, -0.05408700183033943], [0.017304999753832817, -0.049563001841306686, 0.1302040070295334], [0.035381998866796494, 0.01220100000500679, -0.20239000022411346], [-0.1661680042743683, 0.04568000137805939, 0.06601700186729431], [-0.19871200621128082, -0.03194800019264221, 0.01836100034415722], [0.092180997133255, -0.10167799890041351, 0.09701500087976456], [-0.0976720005273819, 0.0935709998011589, 0.1642259955406189], [0.38124799728393555, -0.5770559906959534, -0.3411790132522583]], "hash": "8113706070902810857017338272598246245516133372530785291877319126698625876313327415345745497327169531154569089246601337974346425287686425294734714927334829", "id": "MD_8113706070902810857017338"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926920238302602461651135
4926920238302602461651135262764961299931513798203897031541798104127411690999703570388047022281601790210620451760878735546119412103275460498253954465366978
2025-04-16T21:23:51
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-11,003.540948
[ [ -0.36855632755850076, 0.5015646438651843, 0.524351879122175 ], [ 0.13075822482571178, -0.2769057301972255, -0.3207606561025715 ], [ -1.120215343731417, 1.2390571335426148, 0.4138723798036874 ], [ -0.44072142210680226, 0.08898045264844405, -0.1472697000719643 ], [ 1.4787774454810332, -0.22497964933627945, -0.8812679804247762 ], [ -1.6505796481353858, 2.336253610853289, -0.3927514950839188 ], [ -0.26365270227161025, -0.4999304530595598, -0.2550624299463929 ], [ 1.2247680756820587, 0.3450585117544146, -0.8434911677636361 ], [ 1.0439784825038014, -0.947434309340875, 1.4004987834217764 ], [ 0.3010644297527705, 1.0945379394986086, 1.1444442675708524 ], [ 0.7477066637215674, 0.1981288077101201, -1.1634846533422347 ], [ -1.0444371831672499, -1.9034660376139891, -0.5472637998633737 ], [ -0.08215837001050769, -0.4665419612206692, -0.10320394925947864 ], [ 0.18209898083177742, 0.06266250841873919, 0.2542623900986359 ], [ 0.08681249646306544, -0.8210617697092913, 0.1505458111695311 ], [ -0.5208843048471301, -0.059780525095644695, 0.7921976883369993 ], [ 0.6486954919517877, 0.3187920446364572, -0.11292240980486523 ], [ -0.04814153112260486, -0.6633821241774365, 0.5371995018260673 ], [ -0.014950540330422486, -0.4785302677866496, 0.044909123300956096 ], [ 0.4891821588395755, -0.41537027822433814, 0.22529321305500025 ], [ -0.40566184066858657, 0.18413502889819203, 0.23062582367950116 ], [ -0.37388331213066545, 0.3882122338665589, -0.9507225595333474 ] ]
[]
null
null
null
null
null
null
2.887343
1.108725
null
CO_9232127047315889961284247
9232127047315889961284247532375005322982599807983110975353408796973882270339546206037964154360025901861190627251639886503018144881603653019155251979416725
11223360056517873808933199713574798086896724638873664251663094190799339836607811406501692840185668527305426083919307436341674918939602512574023050939925860
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.7330994606018066, -0.7405864596366882, 0.2325202226638794 ], [ 1.423462986946106, -0.22270841896533966, -0.41836491227149963 ], [ 1.1053322553634644, 1.2279149293899536, -0.06795301288366318 ], [ -0.3411814868450165, 1.5503062009811401, 0.09398625046014786 ], [ -1.1998401880264282, 0.7835095524787903, -0.8905256390571594 ], [ -1.0546846389770508, -0.4595005512237549, 0.017712488770484924 ], [ -2.2378792762756348, -1.1850076913833618, -0.031108571216464043 ], [ 0.2045014649629593, -1.201467752456665, -0.16338308155536652 ], [ -0.9224908947944641, 0.6357952952384949, 1.0949136018753052 ], [ 3.0530335903167725, -1.6253613233566284, -0.40718939900398254 ], [ 2.441667079925537, -1.077049732208252, 1.2827990055084229 ], [ 3.500457286834717, 0.1343413144350052, 0.35379377007484436 ], [ 1.5941030979156494, -0.17613156139850616, -1.499922752380371 ], [ 1.540097951889038, 1.4956748485565186, 0.8955949544906616 ], [ 1.4834243059158325, 1.991346001625061, -0.7877506017684937 ], [ -0.7848190069198608, 0.7743590474128723, -1.9383594989776611 ], [ -2.26997971534729, 1.071508765220642, -0.8636751770973206 ], [ -2.209625482559204, -1.8540254831314087, 0.645308256149292 ], [ 0.10565695911645889, -1.8191245794296265, -1.0557522773742676 ], [ 0.3252202272415161, -1.8196253776550293, 0.7212913632392883 ], [ -1.90354585647583, 0.9880493879318237, 1.3839551210403442 ], [ -0.32066911458969116, 0.4062167704105377, 2.031353712081909 ] ]
[ false, false, false ]
C7H13NO
C7H13NO
A13B7CD
[ "C", "H", "N", "O" ]
[ 0.3181818181818182, 0.5909090909090909, 0.045454545454545456, 0.045454545454545456 ]
[ 6, 6, 6, 7, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
22
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_022__ix_4404" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/6641/MD_1293537572354088040466641.json
null
{"cm5-atomic-charges": [-0.23275400698184967, -0.09580600261688232, -0.06473399698734283, -0.43268200755119324, -0.06094999983906746, 0.06764200329780579, -0.46075600385665894, -0.17098300158977509, -0.07289700210094452, 0.09108900278806686, 0.08097899705171585, 0.08885800093412399, 0.09159400314092636, 0.10212499648332596, 0.10616400092840195, 0.09902700036764145, 0.11564599722623825, 0.3522219955921173, 0.10050400346517563, 0.09388799965381622, 0.11072000116109848, 0.09122399985790253, 0.00011999999696854502], "hirshfeld-atomic-charges": [-0.10294699668884277, -0.029704000800848007, -0.01526699960231781, -0.19332900643348694, -0.017994999885559082, 0.0604030005633831, -0.2480970025062561, -0.07062900066375732, -0.03144700080156326, 0.044426001608371735, 0.03378399834036827, 0.04574500024318695, 0.0314599983394146, 0.03410400077700615, 0.04417499899864197, 0.04063599929213524, 0.05018100142478943, 0.1733960062265396, 0.0411669984459877, 0.03414100036025047, 0.04122700169682503, 0.03469099849462509, 0.00011999999696854502], "hirshfeld-atomic-dipoles": [[0.007453999947756529, 0.005286000203341246, -0.01772399991750717], [-0.016589000821113586, -0.011572999879717827, 0.02133600041270256], [-0.01876099966466427, -0.005446000024676323, -0.020157000049948692], [0.050967998802661896, -0.18149900436401367, -0.02873300015926361], [-0.0056500001810491085, 0.0386740006506443, -0.041159000247716904], [-0.07289300113916397, -0.11366300284862518, 0.010804999619722366], [0.09722399711608887, -0.018123000860214233, 0.08842799812555313], [0.024349000304937363, -0.001044000033289194, -0.0003870000073220581], [0.015155999921262264, 0.03050200082361698, 0.0460439994931221], [0.030056999996304512, -0.1181349977850914, -0.09442000091075897], [-0.03812599927186966, -0.037328001111745834, 0.1312679946422577], [0.09071800112724304, 0.11388300359249115, 0.018378999084234238], [0.02849400043487549, 0.009728999808430672, -0.1447259932756424], [0.056056998670101166, 0.04369800165295601, 0.12260399758815765], [0.04882600158452988, 0.10565999895334244, -0.09280599653720856], [0.047616999596357346, 0.0017930000321939588, -0.1330759972333908], [-0.14628300070762634, 0.043884001672267914, -0.005572000052779913], [-0.006002000067383051, -0.14787299931049347, 0.14875899255275726], [-0.010696000419557095, -0.08271300047636032, -0.1295190006494522], [0.002867999952286482, -0.08438500016927719, 0.1166670024394989], [-0.1351819932460785, 0.053217001259326935, 0.047463998198509216], [0.0614439994096756, -0.02741600014269352, 0.11449100077152252], [0.1110519990324974, -0.38287100195884705, 0.1579660028219223]], "hash": "12935375723540880404666416454554357001728434123799177367382336956238155663730421437295008504364745151000286983766706354190452341540068603530530481423009560", "id": "MD_1293537572354088040466641"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926899214604393207636327
4926899214604393207636327170109573368157324129516031642566377020184092120362088600995788621149717028122751997069812683878536374188254786747164163274762820
2025-04-16T15:42:55
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-40,233.496091
[ [ -4.503462494289158, 1.7285910980512504, 0.1539306419271086 ], [ 1.999683088778916, -1.6383283362939765, -1.196784902324212 ], [ -1.286077752932785, 0.8645246459315685, 0.9799913111925976 ], [ 1.9763723772288764, -2.532268315356474, 1.2226832938379748 ], [ -1.1593935502758372, -0.5677842935655867, 4.78322468783334 ], [ -0.48279866752937217, 1.7614133860104304, 1.542410023439587 ], [ -0.7798989351894033, 0.2340289517784604, 0.38800295485668285 ], [ -1.989614178392397, 1.4606413842662527, 1.678349842466955 ], [ 0.851810578614216, 2.9551803927652456, -3.4987176678906398 ], [ -1.741896762511561, -2.8188543528477696, 1.8415332370531596 ], [ -1.5973594231816413, -1.7005790341543803, 3.5774779403039396 ], [ 0.16709115677140232, 2.4816618225367297, -0.712264814835426 ], [ 2.219208001606874, 1.80811326973228, -0.551254698375999 ], [ 2.7340076041394945, -0.09561813001690075, -1.932959527255751 ], [ -0.19419001353804993, -2.159163527224766, -1.3220484000533745 ], [ 0.4828552321636715, 2.755546768110656, 0.8040462559273855 ], [ 1.590652864685933, -1.043637776883945, 0.535100071971847 ], [ 1.1972282960704936, 2.791202761781667, 2.6868414169807693 ], [ -3.264291521885758, -0.521007267036028, 1.2980488772308194 ], [ -2.191886472277829, -3.6106345475532966, 2.0667255613047795 ], [ 4.409578582233607, 3.6726091126828204, 0.015352999477442236 ], [ -1.2667498809555375, -1.0787186967729137, 1.9693020006820927 ], [ 0.27839176829132956, 1.1078229244151965, -1.065227626011289 ], [ 1.0954138803677482, -0.7873034282857396, -1.4115711585303894 ], [ -2.1623800072360844, -2.6008201918334413, 1.518574720523062 ], [ 2.5066575114188887, 0.7864681875970142, 2.0143440743155367 ], [ -1.8269105694946126, 0.8936274543894783, -2.741546919751275 ], [ -1.7405890854820616, -0.6646351119234152, -0.23994510060608626 ], [ -3.185385276222654, -0.3950774115585391, -2.2610968503039146 ], [ 2.1017565056297522, -1.1258526481723068, 2.45280899326911 ], [ -0.45872965535769145, 1.9203529124695047, -4.287448440859625 ], [ -3.2512668559313216, -1.2971438430820312, 0.15370540976432423 ], [ 0.6150989375467694, -2.0094499156345895, 0.5305756108200922 ], [ 0.3433816187047066, 2.076504755338561, 1.1197988131179122 ], [ 3.5761382302557334, -0.846375254520712, -0.8566068135734195 ], [ -1.574891504408598, 1.2617211024997705, -1.6885349232314433 ], [ 0.6703222905579882, -1.935306858208858, -2.089081769993597 ], [ 1.616721862435405, 1.0748705783452532, -0.0970087786470701 ], [ -2.2876935818995547, -1.9621164674604632, 0.6184864799602026 ], [ 0.2731210949276832, 0.7666637230961862, -0.28103195807685716 ], [ 2.5832920483819093, -0.34281265248398407, -2.379083987011569 ], [ 0.691219222915166, 0.6526955644776821, -1.3958789328060868 ], [ 0.4980738557886081, 0.49463040764790595, 0.18206505979100251 ], [ 2.458898713414082, 0.056105287400077114, -3.0123591284168154 ], [ -1.4689826404191473, -1.744642276051635, 1.4900018760581926 ], [ 0.6649319241980178, -0.7931173704959242, -0.5452056784114417 ], [ -0.8006727533022148, -0.613989895644348, 0.14179980870194409 ], [ -1.617701403763781, 0.8922199276023004, 0.09074684301268063 ], [ -0.6765462756816863, -0.4773565516249398, 1.936019491504779 ], [ -0.45923706445623086, -1.6285557313304981, -1.3929032072866334 ], [ 0.2612452840658491, -0.14060718697697835, 0.20049651409601252 ], [ -0.21127828586165517, -0.29955441757979223, 0.32654824203154137 ], [ -1.799597149790557, 2.288086290489654, -0.19520431221227783 ], [ -0.19269666411016653, -0.6271465457454828, -1.4041853175715282 ], [ 0.4160264735988502, 0.15264584924562566, -1.095528732931657 ], [ 0.8924619999082263, 0.3049183516308137, -1.5808447801131273 ], [ 1.0209754298517872, -0.08342725388859396, 1.413729636591562 ], [ -1.1403071423826416, -0.18588523802631746, -2.8285528561129096 ], [ -0.7919157774983142, -0.21765247644569902, -0.6892057044006744 ], [ 0.6523873987280946, 1.2306218057398461, 0.3443102467936977 ], [ -1.0488444602379114, -0.20889678044199214, -0.7886834330331107 ], [ 1.843639103922215, 1.1233310616522454, -1.7720507811086883 ], [ 0.05567083324821739, -0.3825901603151018, 0.6733028311672788 ], [ 0.09251678133784996, -0.3850292314008987, 0.020889819012289847 ], [ -0.5275296863593265, 0.8137842429291913, 0.2265200979455451 ], [ 3.407669286212543, 0.2400794922977032, 0.38507806654888016 ], [ -0.4460834554644669, 0.17027821404955712, 1.321978657278468 ], [ 0.9138337001233622, -0.25091881705819064, 1.5292970639430812 ], [ 0.29683442401585586, 0.2388578533208232, 0.3198023011694796 ], [ 0.2487634307915452, -0.515723897040758, 0.772209186034074 ], [ 0.4229278404923445, -0.7712184939713379, -0.013293620400072544 ] ]
[]
null
null
null
null
null
null
5.7387
2.489725
null
CO_7975087550786995672823948
7975087550786995672823948592108380789224599414722172785133839162389774334889472364253221608072279396187345419255962183037746794051604399038680051658799004
1764354808386263780719766505958632657990241104960171910767293579031950391165576185217013636586738224658868271048146139115491635467562758964367668733900032
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.774569511413574, 2.273552894592285, 1.0806305408477783 ], [ -5.010884761810303, 2.478287935256958, 0.9733728170394897 ], [ -5.6778693199157715, 3.587068557739258, 1.375520944595337 ], [ -5.958509922027588, 1.460537075996399, 0.23422421514987946 ], [ -6.897407531738281, 0.9915028810501099, 1.3187289237976074 ], [ -6.7574262619018555, 2.098090648651123, -0.9111083149909973 ], [ -5.033657550811768, 0.11586429923772812, -0.13005614280700684 ], [ -5.128147125244141, -1.197839617729187, 0.5452497005462646 ], [ -4.427232265472412, -2.3417582511901855, 0.23044687509536743 ], [ -3.5703461170196533, -2.1053619384765625, -0.9440285563468933 ], [ -3.465238332748413, -0.9067766666412354, -1.6353094577789307 ], [ -4.128879070281982, 0.20840570330619812, -1.1840819120407104 ], [ -2.8846099376678467, -3.3817548751831055, -1.3492085933685303 ], [ -1.6352829933166504, -3.5560712814331055, -0.444216251373291 ], [ -0.5932586789131165, -2.4657680988311768, -0.5824602246284485 ], [ 0.776817798614502, -2.990123987197876, -0.5252063274383545 ], [ 1.8889117240905762, -1.9078104496002197, -0.8382405638694763 ], [ -0.6424126625061035, -1.4513089656829834, 0.3679788112640381 ], [ 0.3125648498535156, -0.19650836288928986, -0.046657744795084 ], [ 1.8154033422470093, -0.5550737380981445, 0.00366531265899539 ], [ 2.653954267501831, 0.5300644040107727, -0.3743918240070343 ], [ 2.8258869647979736, 1.2437251806259155, -1.4954419136047363 ], [ 3.567627191543579, 0.9719350934028625, 0.6827382445335388 ], [ 3.8171465396881104, 0.43027347326278687, 2.03940749168396 ], [ 4.931459426879883, -0.6015794277191162, 1.9084872007369995 ], [ 4.396915435791016, -1.7681864500045776, 1.1300792694091797 ], [ 5.419426441192627, -2.839369297027588, 1.2054758071899414 ], [ 5.103788375854492, -3.7848193645477295, -0.01877446286380291 ], [ 4.440842151641846, 1.9868546724319458, 0.1301272064447403 ], [ 3.761561393737793, 2.221003770828247, -1.2370682954788208 ], [ 5.516130447387695, 2.7467923164367676, 0.5774877071380615 ], [ 6.007171630859375, 3.797652006149292, -0.3940832018852234 ], [ 5.208812236785889, 4.152688503265381, -1.5499039888381958 ], [ 4.1583170890808105, 3.279651165008545, -2.0283422470092773 ], [ -6.730603218078613, 3.595104217529297, 1.481053352355957 ], [ -6.256359100341797, 0.3805873990058899, 2.1204330921173096 ], [ -7.312056541442871, 1.877461314201355, 2.0512430667877197 ], [ -7.819101333618164, 0.3376404643058777, 1.068573236465454 ], [ -6.059507846832275, 2.9457850456237793, -1.403548002243042 ], [ -7.119290351867676, 1.26981782913208, -1.5471768379211426 ], [ -7.7571702003479, 2.5055084228515625, -0.287150502204895 ], [ -5.8308234214782715, -1.3521971702575684, 1.4316240549087524 ], [ -4.689700603485107, -3.3441925048828125, 0.5899038910865784 ], [ -2.8494248390197754, -0.8136652708053589, -2.420908212661743 ], [ -3.7868731021881104, 1.187916874885559, -1.7546871900558472 ], [ -2.6224992275238037, -3.162297248840332, -2.3780148029327393 ], [ -3.479792594909668, -4.266584873199463, -1.3074853420257568 ], [ -0.996354341506958, -4.499856948852539, -0.6100975871086121 ], [ -1.955439805984497, -3.5115716457366943, 0.5523743629455566 ], [ 1.0480103492736816, -3.7230727672576904, -1.220603346824646 ], [ 0.949478268623352, -3.3888330459594727, 0.48398563265800476 ], [ 1.8654026985168457, -1.600408673286438, -1.9027330875396729 ], [ 2.8652899265289307, -2.581634044647217, -0.7021300196647644 ], [ -0.23516230285167694, -1.6764100790023804, 1.4484279155731201 ], [ -1.6640501022338867, -1.13093900680542, 0.6767246723175049 ], [ -0.013930701650679111, 0.44382500648498535, 0.8416668772697449 ], [ -0.09999506920576096, 0.16214047372341156, -1.0549629926681519 ], [ 2.1114354133605957, -0.7470475435256958, 1.150724172592163 ], [ 3.0074715614318848, 0.017284641042351723, 2.6308274269104004 ], [ 4.138840675354004, 1.2129360437393188, 2.682868003845215 ], [ 5.368392467498779, -0.886116623878479, 2.9235620498657227 ], [ 5.7657294273376465, -0.21332886815071106, 1.441483974456787 ], [ 5.311835289001465, -3.35858154296875, 2.1394524574279785 ], [ 6.399806499481201, -2.352055311203003, 1.1185632944107056 ], [ 5.583395004272461, -4.798031806945801, 0.0857028141617775 ], [ 3.880415439605713, -3.94047212600708, -0.09814217686653137 ], [ 5.453006267547607, -3.429414987564087, -1.0377143621444702 ], [ 5.921989440917969, 2.6682920455932617, 1.5345317125320435 ], [ 6.867284297943115, 4.3941969871521, -0.15431752800941467 ], [ 5.432583332061768, 5.011804580688477, -2.216478109359741 ], [ 3.51652455329895, 3.688612937927246, -2.8251192569732666 ] ]
[ false, false, false ]
C28H37N3O3
C28H37N3O3
A37B28C3D3
[ "C", "H", "N", "O" ]
[ 0.39436619718309857, 0.5211267605633803, 0.04225352112676056, 0.04225352112676056 ]
[ 8, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 7, 7, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
71
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_071__ix_97" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1730/MD_9841592412289513525711730.json
null
{"cm5-atomic-charges": [-0.3181860148906708, 0.27450600266456604, -0.37214699387550354, -0.019663000479340553, -0.2229200005531311, -0.21463100612163544, -0.017160000279545784, -0.10063699632883072, -0.11390600353479385, -0.004631000105291605, -0.12118600308895111, -0.08590400218963623, -0.1698019951581955, -0.05677200108766556, -0.4240350127220154, -0.07231199741363525, -0.14376799762248993, -0.049125999212265015, -0.15245099365711212, -0.06368099898099899, 0.2569569945335388, -0.4036619961261749, -0.3015570044517517, -0.047481000423431396, -0.07266499847173691, -0.2747179865837097, -0.06866899877786636, -0.22625599801540375, 0.08801300078630447, 0.10686200112104416, -0.1337510049343109, -0.11711499840021133, -0.11896099895238876, -0.10946399718523026, 0.3455989956855774, 0.08631300181150436, 0.06973999738693237, 0.0919710025191307, 0.10170400142669678, 0.1030460000038147, 0.07785599678754807, 0.08960600197315216, 0.11923100054264069, 0.11902400106191635, 0.10907900333404541, 0.09793400019407272, 0.10249199718236923, 0.10174199938774109, 0.10057800263166428, 0.10724599659442902, 0.08593399822711945, 0.09461499750614166, 0.08068700134754181, 0.056832000613212585, 0.10051900148391724, 0.08713199943304062, 0.09734500199556351, 0.10440199822187424, 0.12645800411701202, 0.12149500101804733, 0.09262199699878693, 0.10655699670314789, 0.10400400310754776, 0.10360100120306015, 0.08277600258588791, 0.08739099651575089, 0.09180500358343124, 0.10709600150585175, 0.10242599993944168, 0.10207200050354004, 0.11174599826335907, -0.00020300000323913991], "hirshfeld-atomic-charges": [-0.27968698740005493, 0.22428900003433228, -0.20482200384140015, -0.003203999949619174, -0.10686399787664413, -0.09869100153446198, -0.010005000047385693, -0.053261999040842056, -0.06039600074291229, 0.011288000270724297, -0.05614500120282173, -0.043063998222351074, -0.06611999869346619, -0.0016169999726116657, -0.1607149988412857, -0.015513000078499317, -0.05416899919509888, -0.019742000848054886, -0.0645499974489212, -0.025103000923991203, 0.13424299657344818, -0.24021099507808685, -0.07973399758338928, 0.007143000140786171, 0.012010999955236912, -0.1817599982023239, 0.018991999328136444, -0.10125900059938431, 0.0309200007468462, 0.035367000848054886, -0.07957199960947037, -0.062015000730752945, -0.06710799783468246, -0.0641079992055893, 0.20716500282287598, 0.041519999504089355, 0.026983000338077545, 0.04772299900650978, 0.0592540018260479, 0.051534999161958694, 0.03787799924612045, 0.03905799984931946, 0.0649460032582283, 0.049299001693725586, 0.06288599967956543, 0.037634000182151794, 0.043724000453948975, 0.04254300147294998, 0.02592499926686287, 0.03760100156068802, 0.020364999771118164, 0.03808699920773506, 0.03215799853205681, 0.002626999979838729, 0.037714000791311264, 0.036045998334884644, 0.045232001692056656, 0.042399998754262924, 0.06239999830722809, 0.05206499993801117, 0.038541000336408615, 0.03210899978876114, 0.040438998490571976, 0.041829999536275864, 0.036024998873472214, 0.047564998269081116, 0.04531300067901611, 0.04505699872970581, 0.04645799845457077, 0.050282999873161316, 0.0565899983048439, -0.00020300000323913991], "hirshfeld-atomic-dipoles": [[-0.03428199887275696, -0.009229999966919422, -0.012667999602854252], [-0.04275200143456459, 0.06671400368213654, 0.03698299825191498], [-0.08634799718856812, -0.08891300112009048, -0.027533000335097313], [0.028271999210119247, -0.009070999920368195, -0.04305100068449974], [-0.0037950000260025263, -0.01228999998420477, -0.03982200101017952], [0.010525999590754509, -0.012362999841570854, -0.03665100038051605], [-0.05847100168466568, 0.03415200114250183, 0.04696099832653999], [-0.019415000453591347, 0.0333780013024807, 0.019342999905347824], [0.020173000171780586, -0.11386600136756897, 0.047410998493433], [0.03970799967646599, -0.020116999745368958, -0.009410000406205654], [0.05375400185585022, 0.004430000204592943, -0.08009199798107147], [0.029371999204158783, 0.056088000535964966, -0.04090600088238716], [-0.010053000412881374, -0.0257399994879961, 0.012035000137984753], [0.0011919999960809946, 0.021745000034570694, -0.027767999097704887], [0.0014939999673515558, -0.0658549964427948, 0.10346599668264389], [-0.04255999997258186, 0.007114000152796507, -0.02586900070309639], [-0.038676001131534576, 0.0191430002450943, 0.010439000092446804], [-0.010882000438869, -0.016553999856114388, -0.041356999427080154], [0.028044000267982483, -0.010857000015676022, -0.027747999876737595], [0.007561999838799238, 0.012466000393033028, -0.04220199957489967], [-0.020231999456882477, -0.024443000555038452, 0.02365499921143055], [0.09787599742412567, 0.03755800053477287, 0.11949700117111206], [0.014166000299155712, -0.042920999228954315, 0.03601500019431114], [-0.03588699921965599, 0.029075000435113907, -0.022338999435305595], [-0.020976999774575233, -0.045340001583099365, -0.024105999618768692], [0.09628099948167801, 0.004273999948054552, 0.044404998421669006], [-0.015998000279068947, 0.020795000717043877, 0.006943000014871359], [0.029879000037908554, 0.01723800040781498, 0.017257999628782272], [-0.032634999603033066, -0.06493300199508667, 0.045768000185489655], [-0.038927000015974045, -0.03569899871945381, -0.0018520000157877803], [0.048875998705625534, 0.004900999832898378, 0.07440400123596191], [0.06600599735975266, 0.009752999991178513, 0.02609799988567829], [0.002263000002130866, 0.06437599658966064, -0.03514600172638893], [-0.032207001000642776, 0.0016329999780282378, -0.08153799921274185], [-0.18210099637508392, 0.05624400079250336, 0.035029999911785126], [0.07155799865722656, -0.06288699805736542, 0.10198900103569031], [-0.04461799934506416, 0.08567500114440918, 0.08598600327968597], [-0.12700800597667694, -0.0900460034608841, -0.025784999132156372], [0.09884600341320038, 0.10301200300455093, -0.06173799932003021], [-0.06094500049948692, -0.12516899406909943, -0.09114199876785278], [-0.10336499661207199, 0.029941000044345856, 0.06622300297021866], [-0.07571200281381607, -0.04496999830007553, 0.11266700178384781], [-0.05042300000786781, -0.14991700649261475, 0.05398000031709671], [0.09750500321388245, 0.025834999978542328, -0.13686899840831757], [0.0639910027384758, 0.10894600301980972, -0.08468899875879288], [0.02540300041437149, 0.03335599973797798, -0.1421079933643341], [-0.0819299966096878, -0.1335349977016449, 0.0015069999499246478], [0.07522600144147873, -0.10837599635124207, -0.01991100050508976], [-0.03855299949645996, -0.0006859999848529696, 0.13060200214385986], [0.048503000289201736, -0.1035659983754158, -0.10615699738264084], [0.02090200036764145, -0.05498399958014488, 0.10865200310945511], [-0.00380500010214746, 0.0346280001103878, -0.14542700350284576], [0.07123000174760818, -0.08210700005292892, -0.00954699981957674], [0.02198600023984909, 0.0016690000193193555, 0.0963440015912056], [-0.10759499669075012, 0.04281499981880188, 0.06064999848604202], [-0.05104300007224083, 0.0680219978094101, 0.11990699917078018], [-0.06060099974274635, 0.04173099994659424, -0.12729500234127045], [0.01458400022238493, -0.0075530000030994415, 0.11432699859142303], [-0.10626599937677383, -0.048225998878479004, 0.11538799852132797], [0.036552999168634415, 0.10670600086450577, 0.10820499807596207], [0.06161599978804588, -0.01498700026422739, 0.1182359978556633], [0.12952600419521332, 0.05409799888730049, -0.05003200098872185], [-0.010991999879479408, -0.08398299664258957, 0.12988300621509552], [0.13454300165176392, 0.05535700172185898, -0.01384000014513731], [0.07082699984312057, -0.13257700204849243, 0.008623999543488026], [-0.12324900180101395, -0.0281629990786314, -0.009870000183582306], [0.05452600121498108, 0.03943699970841408, -0.14350999891757965], [0.06907500326633453, -0.0034290000330656767, 0.1532129943370819], [0.13515500724315643, 0.0930590033531189, 0.03452799841761589], [0.025162000209093094, 0.12391900271177292, -0.10072299838066101], [-0.09572499990463257, 0.06928499788045883, -0.11300799995660782], [0.034129999577999115, -0.2547850012779236, 0.4249170124530792]], "hash": "9841592412289513525711730080840493870270083878380093759610502261300077999867071744637852416316472515183183209899085259975287062848737393026323491440658250", "id": "MD_9841592412289513525711730"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4926149036766921863708096
4926149036766921863708096454100542632221649291618287869396235437664213397714756543869199616897907562948214623362680502441188570015102453449149568233162186
2025-04-16T18:41:25
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-9,898.151536
[ [ -0.8736279027225053, -1.2737267940743213, -0.23871421158820302 ], [ -3.799154944863391, 1.718134142109001, 0.16469568759121114 ], [ -1.06272286696308, 0.8146378316444547, 0.5308718655579767 ], [ 0.5025760154716428, -0.49745240508865884, 0.9471951767740077 ], [ 1.7019065797651027, -1.304736884959365, 3.2195091589925915 ], [ -0.4965292763391136, 0.5467939484655653, 0.594728319851387 ], [ 4.818989350479206, -5.018488152618351, -2.5072945224617857 ], [ -0.17988196141521448, 2.293903324494366, 1.3798195438104008 ], [ 0.24997054847117903, -0.24108184194636118, 0.29219711236386153 ], [ 1.0497772698522876, 1.1213072033658926, -0.10700909934598557 ], [ -1.0393198070584764, 0.10282500168928288, 0.2857763421212863 ], [ 0.761654103629456, -0.4964573541024911, 0.7382082654530346 ], [ 0.9286199793660651, 0.0011173053647790877, -0.7256242562464456 ], [ 0.5356876143023103, 1.8498717562076203, -1.6315926845186197 ], [ -0.41908281385921126, 0.16314100912434734, -1.7515790465267225 ], [ -0.5399077110911913, -0.27847139467169174, -1.1410612361363195 ], [ -2.1389543417518238, 0.49868349684716684, -0.050126491719410124 ] ]
[]
null
null
null
null
null
null
7.395567
2.147143
null
CO_6731242861026483341864370
6731242861026483341864370534778113009575324760216925408748992689487663174190171894066732510802214819071902042552604094515293854484295737162814571969599764
6120645769264469518895230057384154619964320086058911844212857648833440561786457645917870541661024887081919934815329519286021509507393908715702747197783602
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.2040765285491943, 1.650600790977478, -0.344159871339798 ], [ 1.0802234411239624, 0.34141215682029724, 0.351890504360199 ], [ -0.1677781343460083, -0.45338067412376404, -0.2664644420146942 ], [ -1.581955909729004, 0.17246311902999878, -0.2333219200372696 ], [ -2.6955275535583496, 0.00986306183040142, 0.6941836476325989 ], [ -2.663407564163208, -0.711959183216095, -0.533220112323761 ], [ 2.2934210300445557, -0.33558741211891174, 0.28551986813545227 ], [ 3.2037353515625, -1.1385866403579712, -0.021536752581596375 ], [ 0.6359036564826965, 2.402157783508301, 0.03634694591164589 ], [ 2.1735334396362305, 1.8363468647003174, -0.2988738715648651 ], [ 1.0058472156524658, 0.48933133482933044, 1.435853362083435 ], [ -0.38661062717437744, -1.4585262537002563, 0.06877971440553665 ], [ -0.05613715946674347, -0.5536062121391296, -1.3302695751190186 ], [ -1.752666711807251, 1.081804871559143, -0.7044618725776672 ], [ -2.4833528995513916, -0.5519686341285706, 1.6788612604141235 ], [ -3.308504819869995, 0.8763402700424194, 0.9767548441886902 ], [ 4.258002758026123, -1.5575134754180908, -0.049736324697732925 ] ]
[ false, false, false ]
C6H9NO
C6H9NO
A9B6CD
[ "C", "H", "N", "O" ]
[ 0.35294117647058826, 0.5294117647058824, 0.058823529411764705, 0.058823529411764705 ]
[ 7, 6, 6, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
17
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_017__ix_6327" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1315/MD_9278360196453122586281315.json
null
{"cm5-atomic-charges": [-0.7092229723930359, 0.03235499933362007, -0.1470170021057129, -0.027010999619960785, -0.08694300055503845, -0.26484501361846924, -0.054242998361587524, -0.16597700119018555, 0.30768701434135437, 0.3111949861049652, 0.11348500102758408, 0.10635700076818466, 0.11146300286054611, 0.11343500018119812, 0.09409199655056, 0.11042600125074387, 0.1546960026025772, -6.900000153109431e-05], "hirshfeld-atomic-charges": [-0.25551900267601013, 0.04212399944663048, -0.04771300032734871, 0.02091200090944767, -0.014857999980449677, -0.1887339949607849, -0.04788300022482872, -0.12278900295495987, 0.12219700217247009, 0.10869400203227997, 0.045556001365184784, 0.04528599977493286, 0.04841100051999092, 0.037643998861312866, 0.04266500100493431, 0.054301999509334564, 0.10963399708271027, -6.900000153109431e-05], "hirshfeld-atomic-dipoles": [[0.035050999373197556, 0.024733999744057655, 0.1925320029258728], [-0.024676000699400902, 0.015350000001490116, -0.02697400003671646], [0.034662000834941864, 0.031571000814437866, 0.027349000796675682], [0.05137399956583977, -0.015706000849604607, -0.04884500056505203], [-0.09156899899244308, -0.005929999984800816, -0.011191999539732933], [0.05149000138044357, 0.05597599968314171, 0.04486599937081337], [-0.1854580044746399, 0.17143799364566803, 0.07132499665021896], [0.2019450068473816, -0.16611899435520172, -0.047825999557971954], [-0.10850699990987778, 0.15991200506687164, 0.07636799663305283], [0.18952499330043793, 0.05983800068497658, 0.01092000026255846], [0.0014179999707266688, 0.019446000456809998, 0.1452060043811798], [-0.03245899826288223, -0.1460919976234436, 0.04086099937558174], [0.0016580000519752502, -0.022762000560760498, -0.16004499793052673], [-0.0322519987821579, 0.1420609951019287, -0.06602899730205536], [0.024980999529361725, -0.051412999629974365, 0.1315699964761734], [-0.07433900237083435, 0.1261810064315796, 0.056306999176740646], [0.1829410046339035, -0.06727500259876251, -0.0034050000831484795], [0.2257869988679886, 0.3312099874019623, 0.4329870045185089]], "hash": "9278360196453122586281315289575948602656623560687564781044310054212669582670787064429883518994192195714766134286635290614358301481917982460049612754981256", "id": "MD_9278360196453122586281315"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918360429431687051482964
4918360429431687051482964532769061885476947688387549641824454221922701996453181607170248218735613596595221884952336696652655623768411589051943399569362159
2025-04-16T18:26:42
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-41,853.228768
[ [ 0.48881702297443935, -0.8384012630095133, 1.5930662890827019 ], [ -1.0094466855969104, 2.3297859821838234, -0.08769401903502971 ], [ 0.40725809363480875, -0.7871000794391368, -0.30216049625520924 ], [ -0.09249208499550021, -0.019891939160842684, -0.19339567577036343 ], [ 0.2188826812139738, 0.924501709055954, 4.096634236121352 ], [ -0.5105160986133557, -4.131555497768346, -1.404505546388287 ], [ -1.0024103694750812, 0.006438811386331602, -2.631624399614073 ], [ 1.9972852754102515, 0.86817772787824, 0.05616990463856482 ], [ 0.013991499563811018, -0.5429862261073821, -2.34974924327897 ], [ 2.569614354875222, -1.6365026569682957, 2.108982789716952 ], [ -0.7800869771188391, -0.5229059836717671, 0.2895819610454879 ], [ -0.8293332830872793, 2.385473763281139, 2.0262025761965345 ], [ 1.2062487333162288, 2.8063223466114238, 3.2632642351402588 ], [ -0.049583194362471515, -0.9923048644057987, -0.6001772782519039 ], [ 0.46259399303533005, -1.5959174304882595, -1.0290981316112244 ], [ -1.7073927410702574, -2.0581392931069002, 0.4562031523774804 ], [ 1.8466927832118767, -0.10604364215538366, 1.5962363414909575 ], [ -0.15641715431909195, 0.5408809674602008, 1.401912899279258 ], [ 2.233958801240249, 4.399861224090368, 1.5756200528435602 ], [ -1.121874978485445, -1.6065588803990118, -0.5399286947458507 ], [ 1.5194680970859284, -0.9685863400891175, 1.6298931098615201 ], [ -2.5774577814240955, 1.5439426411922224, 0.010234058464471662 ], [ -2.863436813484954, -0.1888608241615913, -4.433017425858475 ], [ 0.3685559474198294, 1.3772517324279014, -0.2765082065172889 ], [ 1.1609518147175009, -3.892213702576296, -2.2148348863314786 ], [ -2.288249699433185, -0.741520692465006, 3.6540449646389255 ], [ 2.299974595242487, 0.5266330659464645, -2.3487043180991187 ], [ 4.165844614147438, -2.3994561759467934, -0.14806640737070229 ], [ 0.5755017675013477, 0.18225938667980485, -2.666342920636339 ], [ 0.47834106009862165, -0.3938255388859965, -0.6280787978231409 ], [ -0.451560544126665, -0.608166931476363, -0.046254741337679865 ], [ 0.6421750493495803, 2.4281421496802613, 2.489660953885395 ], [ -1.3093983987734363, 0.750656286385587, 0.5585679075060513 ], [ -0.7324650797208803, 0.5889051529427772, -1.2859892566500908 ], [ -0.6846972597582731, 0.19731608390202857, -0.7053239388626877 ], [ 0.5077643507990711, -0.38350875274316876, -1.4633952101719407 ], [ -1.7918840854633837, -1.509316671265145, -2.259578323024698 ], [ 0.41436952515809994, -0.1199414296171473, 0.057047302705944776 ], [ 0.6194756514682532, 1.1221614509881865, -0.5604776228206819 ], [ 0.2699866995268017, -0.10599933699323595, 0.01407284448774996 ], [ 0.33358894241938036, -0.4073239083101113, -1.2055870892874272 ], [ -1.223921126722255, 2.02533971209769, 0.2890793163516296 ], [ 1.3963074251164507, -1.6526473997669924, -2.9739880322994394 ], [ -0.879598816861386, -2.535686725030022, 0.7615517702991242 ], [ -0.9219486977390596, -0.7428282174390366, -0.7962681118596745 ], [ -1.9109076322446508, 2.9171912599848584, 0.8751069969502125 ], [ -0.8872655549558087, 0.3375233016402846, -0.005581316350242136 ], [ -0.3842978699397685, 0.5482183534097519, -0.557039496621379 ], [ -0.42527841529544735, 0.4252320890626969, 0.7091704353653503 ], [ -1.9347476995658568, 1.9053209115896306, -0.8723089735883337 ], [ 1.5298306772673667, 1.4619945765660034, -0.1547059220760706 ], [ 1.3157887832648805, -0.2726691353900071, 1.9683320895333913 ], [ 0.828450499722055, -0.06488381073099951, 1.1073042125268284 ], [ -0.4278385225342072, -0.8284176050556927, 0.6065631517644477 ], [ -0.9172107507094657, 0.05462980448974792, 1.5458808415646275 ] ]
[]
null
null
null
null
null
null
5.280775
2.344425
null
CO_8565954116805873183471081
8565954116805873183471081557878046197706005438640200145211717382587337203099724416903246684325629591862420605890593133937295414994349173473289586104922579
8559924017453872028936474125352458409353004795369501059437022776175628790633456377380611475057232041285049505258219919062066120544490655061709094582993466
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.679824113845825, 1.5723086595535278, 1.4894325733184814 ], [ 3.4538822174072266, 2.681739568710327, 1.1572109460830688 ], [ 3.636563301086426, 3.116659641265869, -0.16870447993278503 ], [ 4.518282413482666, 4.6156816482543945, -0.3643431067466736 ], [ 3.2458744049072266, 2.363842725753784, -1.3586660623550415 ], [ 2.5922248363494873, 1.211351990699768, -0.954021692276001 ], [ 2.401449203491211, 0.7199998497962952, 0.4487442374229431 ], [ 1.778795599937439, -0.6895798444747925, 0.6720836162567139 ], [ 2.8315255641937256, -1.7757881879806519, 0.35600021481513977 ], [ 3.025655746459961, -2.305086851119995, -0.9557716250419617 ], [ 4.0052995681762695, -3.346006393432617, -1.156952142715454 ], [ 4.669398784637451, -4.016200065612793, -0.10790301859378815 ], [ 4.539966583251953, -3.3687045574188232, 1.1230491399765015 ], [ 3.667633295059204, -2.259148597717285, 1.351545810699463 ], [ 0.5186814069747925, -0.8337680101394653, 0.001311403582803905 ], [ -0.4907931387424469, 0.19079649448394775, 0.23066119849681854 ], [ -1.7291256189346313, -0.09179261326789856, -0.6729391813278198 ], [ -2.402033805847168, -1.3042101860046387, -0.30650508403778076 ], [ -1.487379789352417, -2.465118646621704, -0.4426155090332031 ], [ 0.03591669723391533, -2.21588134765625, 0.24023465812206268 ], [ -3.663919448852539, -1.3816158771514893, -1.086990475654602 ], [ -4.681159019470215, -0.33610859513282776, -0.6158344149589539 ], [ -4.927145481109619, -0.047437045723199844, 0.833080530166626 ], [ -6.208668231964111, 0.657660961151123, 1.0428318977355957 ], [ -6.850761890411377, 0.9113026261329651, 2.4868881702423096 ], [ -6.8155717849731445, 1.369705319404602, -0.07946767657995224 ], [ -6.575116157531738, 1.16610586643219, -1.3788625001907349 ], [ -5.534408092498779, 0.3159020245075226, -1.6580438613891602 ], [ 2.425677537918091, 1.368807315826416, 2.629016399383545 ], [ 3.6189939975738525, 3.411862373352051, 1.9725589752197266 ], [ 3.5170602798461914, 2.7914788722991943, -2.324103355407715 ], [ 2.2909789085388184, 0.38061532378196716, -1.8233782052993774 ], [ 1.8207725286483765, -0.8789912462234497, 1.7565183639526367 ], [ 2.4397385120391846, -1.9730682373046875, -1.7575839757919312 ], [ 4.284588813781738, -3.748020648956299, -2.1195883750915527 ], [ 5.2589521408081055, -4.905526638031006, 0.013682539574801922 ], [ 5.321109771728516, -3.340658664703369, 2.04300594329834 ], [ 3.5482771396636963, -1.8231748342514038, 2.34395694732666 ], [ -0.09586963802576065, 1.1621392965316772, 0.09835922718048096 ], [ -0.8973865509033203, 0.16282162070274353, 1.2655413150787354 ], [ -1.4454368352890015, 0.01899198442697525, -1.7039130926132202 ], [ -2.4417777061462402, 0.6381264925003052, -0.47749537229537964 ], [ -1.403706431388855, -2.3419971466064453, -1.4640463590621948 ], [ -1.9802817106246948, -3.2960848808288574, -0.09914956986904144 ], [ 0.11022276431322098, -2.28753924369812, 1.3686734437942505 ], [ 0.7588649392127991, -3.1360886096954346, -0.1851176768541336 ], [ -3.9462890625, -2.4331278800964355, -0.9040148258209229 ], [ -3.408846378326416, -1.3700881004333496, -2.150031566619873 ], [ -4.252223014831543, -0.614413857460022, 1.4706028699874878 ], [ -7.568384647369385, 1.6349188089370728, 2.655501365661621 ], [ -7.3526387214660645, -0.06707349419593811, 2.8606576919555664 ], [ -6.010234355926514, 1.3051685094833374, 2.9748690128326416 ], [ -7.770808696746826, 1.932132601737976, 0.020643049851059914 ], [ -6.916128158569336, 1.8572440147399902, -2.1789350509643555 ], [ -5.132328510284424, 0.177366241812706, -2.725982189178467 ] ]
[ false, false, false ]
C25H27ClN2
C25ClH27N2
A27B25C2D
[ "C", "Cl", "H", "N" ]
[ 0.45454545454545453, 0.01818181818181818, 0.4909090909090909, 0.03636363636363636 ]
[ 6, 6, 6, 17, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
55
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_055__ix_62" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1231/MD_8512138846637832237851231.json
null
{"cm5-atomic-charges": [-0.09174399822950363, -0.11122500151395798, 0.029178999364376068, -0.10718700289726257, -0.0973460003733635, -0.07391399890184402, -0.006574000231921673, 0.03487300127744675, -0.017607999965548515, -0.10733100026845932, -0.09730999916791916, -0.10995999723672867, -0.09972800314426422, -0.12042699754238129, -0.4057669937610626, -0.05403300002217293, -0.07468599826097488, -0.4481549859046936, -0.07353200018405914, -0.02504800073802471, -0.052887000143527985, -0.00815299991518259, -0.09980999678373337, -0.0018390000332146883, -0.2545129954814911, -0.1153549998998642, -0.11710800230503082, -0.11018099635839462, 0.11276400089263916, 0.11003299802541733, 0.13071399927139282, 0.09699100255966187, 0.09366200119256973, 0.1104620024561882, 0.10469400137662888, 0.1207680031657219, 0.09557899832725525, 0.10181500017642975, 0.11208699643611908, 0.08953899890184402, 0.09245599806308746, 0.11110100150108337, 0.11001600325107574, 0.12155400216579437, 0.08657299727201462, 0.09677299857139587, 0.11170999705791473, 0.09590400010347366, 0.11634600162506104, 0.09808500111103058, 0.09477200359106064, 0.09788099676370621, 0.09840700030326843, 0.11528100073337555, 0.09122200310230255, -0.0001829999964684248], "hirshfeld-atomic-charges": [-0.048858001828193665, -0.06229500100016594, 0.03581999987363815, -0.10450299829244614, -0.046682000160217285, -0.03838999941945076, -0.0005089999758638442, 0.02903199940919876, -0.006126999855041504, -0.05001699924468994, -0.042357999831438065, -0.05352199822664261, -0.05587400123476982, -0.0660490021109581, -0.15376399457454681, -0.00851100031286478, -0.024102000519633293, -0.1689620018005371, -0.010491999797523022, 0.002750999992713332, -0.00483600003644824, 0.0016070000128820539, -0.05046100169420242, 0.012312999926507473, -0.10560200363397598, -0.0654349997639656, -0.06349900364875793, -0.0639289990067482, 0.0685420036315918, 0.055376000702381134, 0.07591799646615982, 0.054662998765707016, 0.022840000689029694, 0.04690200090408325, 0.04825500026345253, 0.06374199688434601, 0.05334800109267235, 0.045566000044345856, 0.04060500115156174, 0.02418299950659275, 0.023930000141263008, 0.03017299994826317, 0.023310000076889992, 0.047515999525785446, 0.023158999159932137, 0.05079999938607216, 0.044780001044273376, 0.03054399974644184, 0.058090001344680786, 0.0400799997150898, 0.051621999591588974, 0.03937999904155731, 0.044477999210357666, 0.06261599808931351, 0.04265600070357323, -0.0001829999964684248], "hirshfeld-atomic-dipoles": [[-0.029955999925732613, 0.0032569998875260353, 0.0975480005145073], [0.042771000415086746, 0.005518000107258558, 0.05100199952721596], [0.03421200066804886, 0.07204800099134445, -0.03037399984896183], [0.007476000115275383, 0.006949999835342169, 0.008322999812662601], [0.023459000512957573, 0.040213000029325485, -0.11972399801015854], [-0.03170200064778328, -0.01806800067424774, 0.009015999734401703], [-0.020224999636411667, -0.07015500217676163, -0.01990400068461895], [-0.03634300082921982, 0.003476999932900071, -0.03748299926519394], [-0.06488200277090073, 0.05588499829173088, 0.003967999946326017], [-0.033362001180648804, 0.014992999844253063, -0.058765001595020294], [0.018643999472260475, 0.004313999786973, -0.058313999325037], [0.04757799953222275, -0.10060399770736694, -0.046877000480890274], [0.023367000743746758, -0.03276500105857849, 0.029736999422311783], [0.016032999381422997, 0.03177899867296219, 0.06234100088477135], [-0.03490300104022026, 0.0049230000004172325, 0.11868900060653687], [0.01665700040757656, -0.003734000027179718, -0.022407999262213707], [0.01912499964237213, -0.01816299930214882, -0.003992000129073858], [0.03503299877047539, -0.025861000642180443, -0.13946300745010376], [0.002176000038161874, -0.018943000584840775, 0.04539300128817558], [-0.02762099914252758, 0.03246299922466278, -0.037620000541210175], [0.0015259999781847, 0.019021999090909958, 0.006955999881029129], [0.0620260015130043, -0.04188700020313263, -0.009782999753952026], [0.0501209981739521, -0.006316999904811382, 0.08081900328397751], [-0.02900099940598011, -0.009835000149905682, 0.06699199974536896], [-0.018316999077796936, 0.014564000070095062, -0.009189000353217125], [-0.013669000007212162, 0.04265199974179268, 0.034432001411914825], [-0.08129200339317322, 0.038036998361349106, -0.0880810022354126], [-0.0017369999550282955, -0.015193000435829163, -0.04262299835681915], [-0.029834000393748283, -0.011727999895811081, 0.15060000121593475], [0.010214000009000301, 0.09506600350141525, 0.13057400286197662], [0.04159099981188774, 0.0615760013461113, -0.15755300223827362], [-0.022923000156879425, -0.08040300011634827, -0.10845199972391129], [0.013198000378906727, -0.02449600026011467, 0.11498899757862091], [-0.08112599700689316, 0.03608100116252899, -0.13338400423526764], [0.05153600126504898, -0.06311099976301193, -0.14090999960899353], [0.09080199897289276, -0.14282900094985962, 0.03341599926352501], [0.09404099732637405, 0.02877099998295307, 0.1100509986281395], [-0.01076900027692318, 0.054283998906612396, 0.14206400513648987], [0.02390200085937977, 0.141293004155159, -0.016674000769853592], [-0.049685001373291016, 0.011711000464856625, 0.11324000358581543], [0.03326600044965744, 0.03216399997472763, -0.1217309981584549], [-0.07364200055599213, 0.10844799876213074, 0.026078000664711], [0.0012499999720603228, 0.022381000220775604, -0.13334299623966217], [-0.07908900082111359, -0.13289900124073029, 0.05935300141572952], [0.012001000344753265, -0.006211999803781509, 0.12578999996185303], [0.050025999546051025, -0.11163700371980667, -0.03802400082349777], [-0.029028000310063362, -0.14218200743198395, 0.021973000839352608], [0.0325700007379055, -0.011668999679386616, -0.12654800713062286], [0.08720500022172928, -0.08376400172710419, 0.10164900124073029], [-0.11029600352048874, 0.11549399793148041, 0.050429001450538635], [-0.08244799822568893, -0.1186550036072731, 0.04239799827337265], [0.12430500239133835, 0.08232899755239487, 0.06824100017547607], [-0.1338990032672882, 0.07470600306987762, -0.007344000041484833], [-0.04079800099134445, 0.10496599972248077, -0.1140500009059906], [0.04742899909615517, -0.0068789999932050705, -0.13820099830627441], [-0.05300699919462204, 0.061372000724077225, -0.05474799871444702]], "hash": "8512138846637832237851231455314878556029796214349072728609210802338388236375910147519879690020566575429515613081976862433690142431080407109224145772913407", "id": "MD_8512138846637832237851231"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918259996223397532167621
491825999622339753216762146310882022379032282931180185994166812168473124288639688346762415595355758000758824293046068892778043073663730979556855932884546
2025-04-16T21:57:13
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-37,990.493971
[ [ 2.472361299117932, -0.3812047322560192, 0.46695134522715237 ], [ -3.0287361106011383, -0.8738497009659584, 3.344047858988349 ], [ 2.076009459992349, -0.9643105403135922, -1.5933169778651786 ], [ -0.003294026320388281, 1.4080323209257524, -0.1441098860652574 ], [ -1.5508325785829977, 0.24252720520262913, 0.36730453091369236 ], [ -0.9642210303277746, 0.754088583791929, 1.4442090538913785 ], [ 0.260443520922782, -0.8064181691812411, -0.8093839097249266 ], [ 1.1266496215681148, 0.54671290290083, 0.27757026327992945 ], [ -0.707677402719693, 0.01962719950272546, -0.23706947827009262 ], [ 1.0303269425377042, 0.45435466473151775, 0.5825849673926454 ], [ 0.9926201260772516, -1.741211701940603, -0.6017888634778712 ], [ 0.7923558260242876, -1.8759119647883806, -0.6932566648233757 ], [ 1.2622708337037218, 0.7945223123401369, -0.10772671245850132 ], [ 0.15404905512323913, 1.783524684024576, -0.8636540776889841 ], [ -0.2179641141284849, 1.0713899272999134, 1.9201657828728802 ], [ 0.2978554511445669, 1.7575266454937593, -1.0617674517690467 ], [ 0.46789576174229414, -3.020159776693871, -1.1714346200894032 ], [ -0.3565140919863426, 1.482686081985175, 1.1204884353529265 ], [ -0.6173800230007466, -0.18464801336391146, -0.41737104942205 ], [ 1.7914875248014148, -1.0030983697850975, 1.5634086809052223 ], [ -0.16118296551329706, 0.8222370064256865, -1.4111683129090538 ], [ -0.6984248781437997, -0.9441685633577475, 0.5053255331390551 ], [ -1.9370579289846386, 1.4977282198962854, 0.3364226227886333 ], [ 0.25400034784117426, 3.887906680744563, -1.5549415228243713 ], [ -0.34931573542019906, -1.0481209803185676, 0.7052419809651412 ], [ 1.133405952887194, 0.3025042176418584, 0.6865674406510817 ], [ -0.1468308299758722, 0.8981884088536843, -1.4213189277673384 ], [ 3.4672531338952672, 1.0243925217112748, 0.34366335214534505 ], [ -0.20726674581917456, -0.128426593599732, -0.4682153316520225 ], [ -0.40211818797411236, -0.4082958722076381, -0.637540550723754 ], [ -0.14732634073399783, 0.15791885412645637, 0.48237787936274806 ], [ 0.2525796429133889, 0.36907754836209977, -1.9510437882409133 ], [ -0.7154673057436383, -0.617126901330773, 0.03443532404774292 ], [ 0.5055382587395516, 1.3203205430791254, -0.414550699248873 ], [ -1.79532641853065, 0.3856103874016831, 0.05578361405636717 ], [ -0.5100127443273108, -2.0429659820115904, 0.8573153920568458 ], [ -0.09298038579015894, 0.11816127823300727, -0.017495199683924677 ], [ -1.099477512079495, -0.19570878157175867, 0.526162910437719 ], [ 0.8482524299650738, 0.6804631738662859, -0.9752816464801533 ], [ 1.4640659775288551, -2.1618178074837124, -0.8467863618225054 ], [ -0.4764495407550604, -1.30701680465475, 1.4398747634456193 ], [ 0.27376393476354133, 0.214213792709678, -0.3598698801494277 ], [ -0.17177284327763412, -0.5008200282357125, -0.3708433938609074 ], [ -1.1548422259913058, -2.3767915987677632, 0.863058831214781 ], [ -1.5146530072486253, 0.9713494920635429, 0.697016033542561 ], [ -1.8960601253332796, -0.38299171346495475, -0.4900413736071751 ] ]
[]
null
null
null
null
null
null
4.595597
1.81108
null
CO_7957887112528522302119794
7957887112528522302119794190982208781799900674277674779650470032491450835507437721033710303598489801497497730244021054563501066701683723948858704167799352
2540783038621585560161137523815417262933355574613522134775551674648177708634030936140984016596514058875573209323014969741990313007399262548867627435213235
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 5.685549736022949, -1.72804594039917, 0.2719951570034027 ], [ 4.5222320556640625, -0.9420043230056763, 0.22102653980255127 ], [ 4.6183342933654785, 0.37139764428138733, -0.1407770961523056 ], [ 5.701398849487305, 0.7125401496887207, -0.5959841012954712 ], [ 3.4136734008789062, 1.148475170135498, -0.22087430953979492 ], [ 3.294856309890747, 2.490567684173584, -0.6669015884399414 ], [ 2.047473907470703, 2.9386305809020996, -0.4610552489757538 ], [ 1.3120099306106567, 1.847988247871399, -0.05096888169646263 ], [ 2.1298341751098633, 0.7507354021072388, 0.14410178363323212 ], [ -0.12787917256355286, 1.9403059482574463, 0.11319983005523682 ], [ -0.6248120665550232, 3.211674451828003, 0.24453839659690857 ], [ -1.950222134590149, 3.383909225463867, 0.3059607148170471 ], [ -2.4289162158966064, 4.626079082489014, 0.10708743333816528 ], [ -0.6995813250541687, 0.7290729284286499, 0.11529917269945145 ], [ -2.022496461868286, 0.9444963335990906, 0.10701851546764374 ], [ -2.717256784439087, 2.1334388256073, 0.38552170991897583 ], [ -2.9964115619659424, 0.03604041412472725, -0.02648705057799816 ], [ -4.1954569816589355, 0.6527150273323059, -0.006331023294478655 ], [ -4.071622371673584, 1.9301694631576538, 0.28179991245269775 ], [ -2.8383350372314453, -1.3959245681762695, -0.2077437788248062 ], [ -2.161200523376465, -1.9874522686004639, 0.9627862572669983 ], [ -2.1004059314727783, -1.9730288982391357, -1.406205654144287 ], [ -2.8060803413391113, -3.154865026473999, -1.725888967514038 ], [ -0.7199673056602478, -2.491183042526245, -0.9093731641769409 ], [ -0.2653266489505768, -3.5764989852905273, -1.6634632349014282 ], [ -1.0486385822296143, -2.7973761558532715, 0.5456293821334839 ], [ 0.16698157787322998, -2.641145944595337, 1.5074810981750488 ], [ -0.39505335688591003, -3.0516862869262695, 2.7646188735961914 ], [ 5.467800140380859, -2.790799379348755, 0.36672958731651306 ], [ 6.374109745025635, -1.4736387729644775, -0.5308501124382019 ], [ 6.334158897399902, -1.4955235719680786, 1.1257140636444092 ], [ 4.009232997894287, -1.0907933712005615, 1.1436882019042969 ], [ 4.107061862945557, 3.191523551940918, -0.9416284561157227 ], [ 1.7206251621246338, -0.24041323363780975, 0.47547805309295654 ], [ -3.3899002075195312, 4.731706142425537, 0.23735873401165009 ], [ -1.8904541730880737, 5.473201751708984, -0.2259145826101303 ], [ -5.112608432769775, 0.09118208289146423, -0.12526802718639374 ], [ -3.8107190132141113, -1.8119984865188599, -0.35114607214927673 ], [ -2.222463369369507, -1.2821050882339478, -2.2142465114593506 ], [ -2.1056835651397705, -3.7343690395355225, -1.9080063104629517 ], [ -0.04042160138487816, -1.5854045152664185, -1.1561764478683472 ], [ 0.3168255686759949, -3.2631001472473145, -2.350874185562134 ], [ -1.3413141965866089, -3.8333771228790283, 0.6756628751754761 ], [ 0.587001383304596, -1.5112875699996948, 1.4022395610809326 ], [ 1.0345937013626099, -3.331568956375122, 1.1283689737319946 ], [ 0.41821351647377014, -2.9591140747070312, 3.3574283123016357 ] ]
[ false, false, false ]
C15H18N8O5
C15H18N8O5
A18B15C8D5
[ "C", "H", "N", "O" ]
[ 0.32608695652173914, 0.391304347826087, 0.17391304347826086, 0.10869565217391304 ]
[ 6, 7, 6, 8, 6, 6, 7, 7, 6, 6, 7, 6, 7, 7, 6, 6, 7, 6, 7, 6, 8, 6, 8, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
46
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_046__ix_447" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/8385/MD_6926816492674717895148385.json
null
{"cm5-atomic-charges": [-0.13545900583267212, -0.5073950290679932, 0.27911099791526794, -0.3511179983615875, -0.038245998322963715, 0.051639001816511154, -0.2691980004310608, -0.14687000215053558, 0.036302000284194946, 0.3997420072555542, -0.39206400513648987, 0.2997879981994629, -0.5976729989051819, -0.38549700379371643, 0.25408700108528137, 0.08549900352954865, -0.29592499136924744, 0.18096700310707092, -0.41968899965286255, 0.13514800369739532, -0.25168800354003906, -0.009232000447809696, -0.48978498578071594, 0.015213999897241592, -0.43970200419425964, 0.009084000252187252, -0.05300600081682205, -0.4255110025405884, 0.10440400242805481, 0.11840099841356277, 0.09323900192975998, 0.3050439953804016, 0.14337000250816345, 0.12601999938488007, 0.35207000374794006, 0.3495039939880371, 0.1554809957742691, 0.14387500286102295, 0.11402300000190735, 0.34663400053977966, 0.10482700169086456, 0.3753480017185211, 0.12345100194215775, 0.08205799758434296, 0.09037400037050247, 0.3333370089530945, -1.700000029813964e-05], "hirshfeld-atomic-charges": [-0.052372001111507416, -0.16171100735664368, 0.18050800263881683, -0.3061070144176483, -0.05587900057435036, 0.012760000303387642, -0.16235700249671936, 0.0073379999957978725, 0.003350999904796481, 0.19412900507450104, -0.23409199714660645, 0.15400999784469604, -0.1562730073928833, -0.2160930037498474, 0.09407900273799896, -0.006641000043600798, -0.043793998658657074, 0.07787200063467026, -0.24703599512577057, 0.11238200217485428, -0.18328499794006348, 0.02875800058245659, -0.25813600420951843, 0.044436998665332794, -0.20976600050926208, 0.04118400067090988, 0.010234000161290169, -0.23588700592517853, 0.043118998408317566, 0.04947400093078613, 0.03175099939107895, 0.13284799456596375, 0.08092799782752991, 0.06199299916625023, 0.14306600391864777, 0.17931300401687622, 0.08238200098276138, 0.053780000656843185, 0.040024999529123306, 0.13443200290203094, 0.04135200008749962, 0.19815899431705475, 0.046234000474214554, 0.03214599937200546, 0.03852200135588646, 0.17884600162506104, -1.700000029813964e-05], "hirshfeld-atomic-dipoles": [[-0.04108100011944771, -0.0033450000919401646, -0.005104999989271164], [0.0633459985256195, 0.03579400107264519, 0.07284300029277802], [-0.0031479999888688326, 0.0017239999724552035, 0.05153400078415871], [-0.05428000167012215, -0.059422001242637634, 0.022179000079631805], [0.09448599815368652, -0.03508099913597107, -0.004974000155925751], [0.07412800192832947, 0.05760499835014343, -0.05691099911928177], [0.02157299965620041, -0.1742050051689148, 0.05484599992632866], [-0.06078200042247772, 0.0291569996625185, 0.0005159999709576368], [-0.08062700182199478, -0.04558299854397774, 0.031272001564502716], [0.05420900136232376, 0.019161000847816467, -0.0010470000561326742], [-0.10014999657869339, -0.12640799582004547, 0.0056940000504255295], [-0.05234000086784363, 0.054951999336481094, 0.041370000690221786], [-0.010608999989926815, 0.04343099892139435, -0.015231000259518623], [-0.06295400112867355, 0.07084599882364273, 0.03256300091743469], [0.03551800176501274, -0.07798700034618378, -0.024796999990940094], [-0.026820000261068344, 0.06185299903154373, 0.03680000081658363], [0.02661599963903427, -0.062139999121427536, -0.0038129999302327633], [-0.06147700175642967, -0.08844300359487534, -0.026202000677585602], [0.13415800034999847, -0.08772800117731094, -0.004526999779045582], [0.014872999861836433, 0.06387300044298172, 0.06735999882221222], [0.030618999153375626, -0.02676600031554699, -0.12295400351285934], [-0.02617100067436695, -0.027295999228954315, -0.045263998210430145], [0.11907400190830231, 0.01915300078690052, 0.010747999884188175], [0.04334799945354462, -0.09882400184869766, -0.04162599891424179], [0.0012110000243410468, 0.11337900161743164, -0.05022599920630455], [-0.05715100094676018, 0.041475001722574234, 0.01435799989849329], [-0.008384999819099903, -0.03307899832725525, 0.08733899891376495], [0.1051660031080246, 0.028884999454021454, -0.025181999430060387], [-0.024188999086618423, -0.14764800667762756, 0.021487999707460403], [0.11302000284194946, 0.009092000313103199, -0.10472600162029266], [0.0914359986782074, 0.021935999393463135, 0.10306800156831741], [-0.07074599713087082, -0.0326789990067482, 0.1747010052204132], [0.12163399904966354, 0.11668000370264053, -0.04164699837565422], [-0.03260499984025955, -0.11768600344657898, 0.03999200090765953], [-0.21009300649166107, 0.04656200110912323, 0.02752400003373623], [0.0934469997882843, 0.19096100330352783, -0.07413399964570999], [-0.150627002120018, -0.08028200268745422, -0.016535000875592232], [-0.14643700420856476, -0.044888000935316086, -0.015869999304413795], [-0.028230000287294388, 0.09356900304555893, -0.11882899701595306], [0.056008998304605484, -0.1212569996714592, -0.04745100066065788], [0.07836999744176865, 0.0828389972448349, -0.06207999959588051], [0.13594099879264832, 0.05911099910736084, -0.16767999529838562], [-0.040490999817848206, -0.15268300473690033, 0.021524999290704727], [0.05001100152730942, 0.09495700150728226, -0.007817000150680542], [0.10070200264453888, -0.08013200014829636, -0.04235000163316727], [0.1650010049343109, 0.015413000248372555, 0.13041900098323822], [0.4745030105113983, -0.35115399956703186, -0.07884100079536438]], "hash": "6926816492674717895148385314528645407643090218837004332805293176367684218876607094275141747373321699065608119769201182750655904758589306240660179912925935", "id": "MD_6926816492674717895148385"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918631481794321653554110
4918631481794321653554110043904382191104815048376449873204044806330663750987183715166271154389399857615846786075205096257195990163054152702926876176777662
2025-04-16T21:22:14
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-9,933.974039
[ [ 0.3672900349590243, 0.8927033626219656, 1.005028055051264 ], [ -1.5594482441714623, -0.7694924109775552, 0.692976527965157 ], [ 0.7283268901443896, -0.9347575462984726, -1.6886651840828315 ], [ -0.08975286908608175, 1.4100019460949904, -2.159798308120791 ], [ 0.3067119219100529, -2.1532641805264143, -0.45845291440493696 ], [ -1.817489820885351, 1.831552316097773, 1.7649431002869544 ], [ -0.6796077098002437, 2.2094000184043803, -1.4465861877163209 ], [ -0.2953407831483244, -1.7048126638799619, -1.322141458000125 ], [ -0.6921784901810691, -0.4113836626074101, -0.45382926240253374 ], [ -0.10550288222407643, -0.3166369117955927, -0.8540890791252279 ], [ 0.6530241563452108, 1.062875327912876, -0.872511916953687 ], [ 0.5116010650665905, -1.843954973815542, 0.5814203238738922 ], [ -0.3215871536018555, -0.09673153717839832, 0.8681693141423137 ], [ -0.08614802673680665, 0.6741700035043992, 0.6014284920174162 ], [ 0.5356489415281434, -0.7519921443619234, 1.244493623394711 ], [ 0.8157496105453099, 0.4469904663343463, 0.62601986540871 ], [ 0.2731360723913351, 0.6614435183237821, 0.0027745282181327762 ], [ 0.8241111914458334, 0.21899091936500076, 1.3105991301233912 ], [ 0.6314561018350253, -0.4251017268409964, 0.558221373093234 ] ]
[]
null
null
null
null
null
null
3.12616
1.645191
null
CO_7299567172054302930459474
7299567172054302930459474324108370043759789381624160963203624709194706408826553166715996764891700938026251079024684057462629176355455699900002828438109415
5473765859890879430413741344271004529851929225750280413292905497475639043987240004695638550916357925800249717211854695420369673912922712084427845905582918
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.5395824909210205, -0.44220322370529175, -0.4296509921550751 ], [ -1.368483066558838, 0.49342599511146545, -0.43341681361198425 ], [ -0.5699285864830017, 0.11112532019615173, 0.7310526371002197 ], [ 0.056016698479652405, -1.3709098100662231, 0.5842642188072205 ], [ 1.3116743564605713, -0.6537504196166992, -0.048236582428216934 ], [ 2.1634011268615723, -1.1145237684249878, -0.8118271231651306 ], [ 0.8491161465644836, 0.6549988389015198, 0.6100347638130188 ], [ 0.8657181859016418, 2.0381715297698975, -0.15358556807041168 ], [ -3.182257652282715, -0.08173771947622299, -1.2127950191497803 ], [ -2.1351776123046875, -1.4322060346603394, -0.5821269750595093 ], [ -3.126591205596924, -0.617967963218689, 0.543890655040741 ], [ -1.673816204071045, 1.511233925819397, -0.4670585095882416 ], [ -1.070977807044983, 0.3337022662162781, 1.6554296016693115 ], [ -0.3435552418231964, -2.167121171951294, -0.08870094269514084 ], [ 0.19826838374137878, -1.737097144126892, 1.5639420747756958 ], [ 1.2317147254943848, 0.6360073685646057, 1.6137844324111938 ], [ 1.8969112634658813, 2.3376293182373047, -0.2743242681026459 ], [ 0.4464804232120514, 1.814859390258789, -1.1969599723815918 ], [ 0.19308722019195557, 2.8403117656707764, 0.21018259227275848 ] ]
[ false, false, false ]
C6H11NO
C6H11NO
A11B6CD
[ "C", "H", "N", "O" ]
[ 0.3157894736842105, 0.5789473684210527, 0.05263157894736842, 0.05263157894736842 ]
[ 6, 7, 6, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_019__ix_7066" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7480/MD_6143987118484742619367480.json
null
{"cm5-atomic-charges": [-0.15036100149154663, -0.5380169749259949, 0.0028379999566823244, -0.16896699368953705, 0.20033599436283112, -0.30714499950408936, -0.08745799958705902, -0.24228499829769135, 0.10680700093507767, 0.10048600286245346, 0.0776360034942627, 0.29192298650741577, 0.09837199747562408, 0.11057999730110168, 0.10836300253868103, 0.11457499861717224, 0.0946739986538887, 0.09508900344371796, 0.09251999855041504, -3.199999991920777e-05], "hirshfeld-atomic-charges": [-0.05581299960613251, -0.20147499442100525, 0.013690999709069729, -0.07154099643230438, 0.17542000114917755, -0.2658909857273102, -0.029901999980211258, -0.10475900024175644, 0.04317599907517433, 0.03548600152134895, 0.027674000710248947, 0.12201999872922897, 0.029874999076128006, 0.05682599917054176, 0.04785099998116493, 0.05165499821305275, 0.041432999074459076, 0.04214800149202347, 0.04209800064563751, -3.199999991920777e-05], "hirshfeld-atomic-dipoles": [[0.008214999921619892, 0.025479000061750412, -0.004011000040918589], [-0.07104399800300598, 0.048193998634815216, 0.12994299829006195], [-0.04438300058245659, 0.011824999935925007, 0.004009999800473452], [-0.01694599911570549, -0.036625999957323074, 0.00687299994751811], [0.030649999156594276, 0.01729300059378147, -0.007974999956786633], [-0.031633999198675156, 0.009713999927043915, 0.022836999967694283], [0.05344000086188316, 0.04514700174331665, -0.0026279999874532223], [0.0036349999718368053, 0.0023330000694841146, 0.030105000361800194], [-0.08970600366592407, 0.06156900152564049, -0.11556500196456909], [0.038256000727415085, -0.13587699830532074, -0.020580999553203583], [-0.0702430009841919, -0.04030999913811684, 0.09780199825763702], [-0.0704990029335022, 0.17861400544643402, -0.01448800042271614], [-0.06057199835777283, 0.038332998752593994, 0.12529900670051575], [-0.04123799875378609, -0.12182600051164627, -0.09376300126314163], [0.019418999552726746, -0.05955599993467331, 0.15557099878787994], [0.05438600108027458, -0.0037559999618679285, 0.15192200243473053], [0.1576319932937622, 0.03822200000286102, -0.019435999915003777], [-0.04131900146603584, -0.008270000107586384, -0.13360099494457245], [-0.09500399976968765, 0.11522199958562851, 0.03835099935531616], [-0.2669549882411957, 0.18572600185871124, 0.35066500306129456]], "hash": "6143987118484742619367480552657079174937586456237499976860768805607407424109954889847286119202944781099510136267860147477714052393457654187762486608552715", "id": "MD_6143987118484742619367480"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918335847670454263212272
4918335847670454263212272021598308050081260554604995486503101243545381764598352022251234600616919843058121913622062353424266498321604311200255904871653358
2025-04-16T18:24:30
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-50,501.9667
[ [ -1.963340818093199, 0.12410378334184785, 0.29713009587444433 ], [ 1.244819224838025, 1.5268218036557701, 0.09383976528451615 ], [ 2.127425090645385, -0.43814296684150456, 0.8623736692735109 ], [ -0.9411775309211271, -1.5672447362657111, 0.20825466286960967 ], [ 0.052205340232398284, 0.05032353343189045, -0.06365273164378059 ], [ -0.772322467358141, 0.9489565873216493, -1.0141951751389902 ], [ 0.8364163816082646, -0.8177906510996085, 0.11232808833476252 ], [ 0.38370285154876826, 0.6122800319005436, 1.0182745192491536 ], [ -0.9766823814564028, -1.1560889794630742, -0.09205750413075003 ], [ -1.0781725135298947, -0.604006136320215, 1.019168504033894 ], [ 0.09495393905900097, 0.7586051380593194, -2.2320662175084083 ], [ 0.5303116425266956, 0.6965183053088524, 0.7784813727413012 ], [ 0.11518053488309188, -0.18748895438178745, -0.44549712957775195 ], [ -0.6179600639280949, -1.1809960706922265, 0.9023929452996174 ], [ 0.007768362624523418, 1.8813425751623598, 1.0019101069835634 ], [ 0.7315723113798881, -1.7955553126959685, -0.930934669078591 ], [ 1.0211284990234575, -0.4358446991195816, -2.0194174557087443 ], [ -0.0658193193299423, 0.13040051433595634, -0.22803644576304613 ], [ 1.5826337633857321, 2.1797877227565277, -1.4316662010316095 ], [ 0.02234171906979417, 0.2863863886610945, -0.7875705390588195 ], [ -0.428828302264132, -2.928936429856633, -0.32326341308711126 ], [ -2.437629397214434, 0.735558597543301, 5.073875269369195 ], [ -0.4010795224110499, -1.1556978927979726, -0.6948253197220566 ], [ 1.2305358437149612, -0.11259059942991886, -0.3541735275015857 ], [ -0.5491555219475597, 0.8090037203684043, 0.3553755766656013 ], [ 0.5247725152333306, -0.3119660465702058, -1.0005042021213832 ], [ 0.34119141173576406, -0.10060025278640217, -0.050840753275973344 ], [ -2.0141972901032332, -1.9503198014700076, 0.6460295034217634 ], [ 0.14076659179317116, -0.46033216794070214, 0.2691471252572227 ], [ 1.6959755041589812, 1.5499197389201573, -1.5453487487950273 ], [ 1.4493910028891281, 0.9445931022259291, 1.162495177723247 ], [ -2.8273595247957575, -1.528768823245351, -1.1687043120961838 ], [ 0.5214615074057323, 1.8156795498471496, -0.4373657606566076 ], [ 0.13874315165935688, 0.28733080517623627, -0.1982464352863298 ], [ 0.09155178664929822, -0.3730559276411482, -0.012513108592645874 ], [ -0.8144793898462293, -0.1936817301205664, -0.6811901510614062 ], [ -0.3713851421527602, 0.19790200430749408, 0.22533188582916722 ], [ 0.08019998427465316, 0.9820051338180263, -0.007388878900409918 ], [ 0.43878312036408496, 0.5417732289496311, -0.009015382985317188 ], [ 0.07750964152708334, 0.32505536144135266, 0.4137046879644588 ], [ 0.5287535301405004, 0.436441162037533, -0.27257366989833803 ], [ -0.4057580157524422, -0.7666613915790018, -0.3902928088426795 ], [ -0.07935614611631031, -0.7538345497891442, 0.6563257367337592 ], [ 0.587124684776411, 0.3608365474481335, -0.5166238626739281 ], [ -0.17492829836090934, -0.6995267227540433, 0.18738493577001267 ], [ -0.20105609089155238, -0.0944290055677116, 0.26350824957649116 ], [ 0.16679497806125199, -0.6258646167753242, -1.2820203048100922 ], [ 0.08362474226401315, 0.32977724127643687, 0.6368105324192627 ], [ 0.6892519292631125, -0.34412005074512425, -1.2774341091381076 ], [ -0.2420568216106808, 0.8501237766164745, 0.34785607894988774 ], [ -0.3861988927501139, 0.5290568301150944, 0.33763060211592216 ], [ 0.03662008869804044, -0.0317470150420649, 0.035961888092036924 ], [ 0.38905173210840366, 0.1907593760705728, 0.12746566639496387 ], [ -0.03831806677272018, 0.03015458246948994, 0.3054427909418303 ], [ -0.2517588981793315, 0.18270689859502598, -0.22175810080934272 ], [ -0.6960971623461351, 0.34887193619266826, 0.14653608312138403 ], [ -0.5316971212709344, -0.24895453917292998, 0.1964015716290342 ], [ 0.10599950171999355, 0.33670929803199945, 0.5575186740879249 ], [ -0.5671886922952905, 0.2140168808779104, -0.030563580001657185 ], [ 0.35891727798156253, -0.13458603117703213, 0.1125585537399227 ], [ -0.22280566161731516, 0.4461695695448204, -0.020144835915435727 ], [ 0.12437767325456708, -0.09078135326839615, 0.4489487380285994 ], [ 0.8333738530529632, -0.19680555766638397, 0.24826273747619995 ], [ 0.32060898077269645, -0.34953380830467273, 0.7989238113029938 ], [ 0.3509686543910329, -0.004018871175149002, -0.10776439687212275 ] ]
[]
null
null
null
null
null
null
5.676909
1.2502
null
CO_1300925439514073095542433
13009254395140730955424337938612556873191458011155905821018001799856880295784370053473177139683865204378056682079559398511053754100140447302155780443618176
2963977042588873708590257905763502551898406311547766148114061831392488241429153819207004901110229699616559674717660922968972284496145287372276021131934478
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 7.415859699249268, -1.335445523262024, -0.41368746757507324 ], [ 8.744804382324219, -1.2467976808547974, -0.14306293427944183 ], [ 9.319695472717285, -0.0015930639347061515, 0.18968884646892548 ], [ 8.568802833557129, 1.1445194482803345, 0.3402460515499115 ], [ 9.25171184539795, 2.647982358932495, 0.8424993753433228 ], [ 7.1935038566589355, 0.9841314554214478, 0.2165043205022812 ], [ 6.5746307373046875, -0.19184230268001556, -0.2349056899547577 ], [ 5.181987762451172, -0.24452738463878632, -0.4791358411312103 ], [ 4.67112922668457, -1.4068113565444946, -1.1608214378356934 ], [ 3.2447431087493896, -1.1637808084487915, -1.660179853439331 ], [ 4.319897651672363, 0.2388867437839508, 0.6616730690002441 ], [ 2.8638362884521484, 0.34609049558639526, 0.14427310228347778 ], [ 2.3588573932647705, -0.8554714322090149, -0.49508705735206604 ], [ 0.9726444482803345, -0.5781839489936829, -0.9041388630867004 ], [ 0.16396191716194153, -1.904105305671692, -1.26073157787323 ], [ -1.3128896951675415, -1.6546447277069092, -1.609480619430542 ], [ -2.1316325664520264, -1.1227631568908691, -0.5649254322052002 ], [ -2.549022674560547, -1.9180079698562622, 0.4498140513896942 ], [ -2.5385608673095703, 0.15866251289844513, -0.4585152566432953 ], [ -2.320596694946289, 1.0950262546539307, -1.2129216194152832 ], [ -3.119800090789795, 0.2687920928001404, 0.7530705332756042 ], [ -3.16566801071167, -1.0625122785568237, 1.1525596380233765 ], [ -3.9603679180145264, -1.332999348640442, 2.4222967624664307 ], [ -3.988476514816284, -2.8161470890045166, 2.8335957527160645 ], [ -3.7917027473449707, 1.4111067056655884, 1.2705727815628052 ], [ -5.115703105926514, 1.7769900560379028, 0.5742329955101013 ], [ -6.116433620452881, 0.7826505899429321, 0.7845419645309448 ], [ -7.270117282867432, 0.8863452672958374, 0.06360804289579391 ], [ -8.275888442993164, -0.12588268518447876, 0.2502437233924866 ], [ -9.578902244567871, -0.10008403658866882, -0.32306602597236633 ], [ -9.860357284545898, 0.9441941976547241, -1.2622305154800415 ], [ -8.834540367126465, 1.9539341926574707, -1.4340991973876953 ], [ -7.610447883605957, 1.8849424123764038, -0.8024883270263672 ], [ 6.962416648864746, -2.3128976821899414, -0.601962685585022 ], [ 9.402175903320312, -2.0973315238952637, -0.2013576626777649 ], [ 10.388144493103027, 0.0535094328224659, 0.5173570513725281 ], [ 6.60429048538208, 1.886171579360962, 0.2683085799217224 ], [ 4.624431610107422, -2.3695154190063477, -0.5586031675338745 ], [ 5.256196022033691, -1.7021350860595703, -2.036184549331665 ], [ 2.8933587074279785, -2.090132474899292, -2.1637613773345947 ], [ 3.1263275146484375, -0.367303729057312, -2.3974692821502686 ], [ 4.688368320465088, 1.2443556785583496, 0.9914993047714233 ], [ 4.404041767120361, -0.41887304186820984, 1.5044764280319214 ], [ 2.734062433242798, 1.1993659734725952, -0.5281892418861389 ], [ 2.2485456466674805, 0.6811224818229675, 0.9909632205963135 ], [ 0.9510911107063293, 0.11871415376663208, -1.772185206413269 ], [ 0.508604884147644, -0.062085654586553574, 0.001116091851145029 ], [ 0.2415803223848343, -2.6920535564422607, -0.5116323232650757 ], [ 0.5736528038978577, -2.363027572631836, -2.124052047729492 ], [ -1.6789342164993286, -2.6774892807006836, -1.8943469524383545 ], [ -1.354932427406311, -1.0755646228790283, -2.5351152420043945 ], [ -4.986869812011719, -0.9981369972229004, 2.209547519683838 ], [ -3.630408525466919, -0.7250047922134399, 3.2608795166015625 ], [ -4.6625494956970215, -2.987185001373291, 3.666917085647583 ], [ -4.291347503662109, -3.4757614135742188, 2.018298864364624 ], [ -2.958719253540039, -3.1756508350372314, 3.0804431438446045 ], [ -3.0821242332458496, 2.25771164894104, 1.159279227256775 ], [ -3.986464500427246, 1.186423897743225, 2.30922269821167 ], [ -4.808001518249512, 1.8064730167388916, -0.48607298731803894 ], [ -5.5116682052612305, 2.760580539703369, 0.8748500347137451 ], [ -7.977106094360352, -1.002901554107666, 0.8464058041572571 ], [ -10.288949966430664, -0.9151909351348877, -0.23456360399723053 ], [ -10.85402774810791, 1.057882308959961, -1.7449654340744019 ], [ -9.042964935302734, 2.7363545894622803, -2.1968817710876465 ], [ -6.957144737243652, 2.7324655055999756, -0.9663518071174622 ] ]
[ false, false, false ]
C25H32ClN5O2
C25ClH32N5O2
A32B25C5D2E
[ "C", "Cl", "H", "N", "O" ]
[ 0.38461538461538464, 0.015384615384615385, 0.49230769230769234, 0.07692307692307693, 0.03076923076923077 ]
[ 6, 6, 6, 6, 17, 6, 6, 7, 6, 6, 6, 6, 7, 6, 6, 6, 7, 7, 6, 8, 7, 6, 6, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
65
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_065__ix_37" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/0342/MD_1325380911013666185050342.json
null
{"cm5-atomic-charges": [-0.11603400111198425, -0.10331100225448608, -0.11788000166416168, 0.02143999934196472, -0.07858499884605408, -0.11687800288200378, 0.10963799804449081, -0.3727700114250183, -0.04193099960684776, -0.057906001806259155, -0.045958999544382095, -0.056710001081228256, -0.4267520010471344, -0.047203000634908676, -0.17138700187206268, -0.027269000187516212, -0.21127499639987946, -0.2775849997997284, 0.37936100363731384, -0.4066630005836487, -0.3185409903526306, 0.2735750079154968, -0.15267199277877808, -0.24848900735378265, -0.022998999804258347, -0.04552000015974045, -0.23052899539470673, 0.09357699751853943, -0.11340200155973434, -0.10468100011348724, -0.11636000126600266, -0.10286899656057358, -0.13018999993801117, 0.10707200318574905, 0.11552800238132477, 0.1035190001130104, 0.10751499980688095, 0.09106399863958359, 0.11125700175762177, 0.10505200177431107, 0.09553399682044983, 0.11230800300836563, 0.1052049994468689, 0.09063500165939331, 0.1042189970612526, 0.09375, 0.10461100190877914, 0.09970399737358093, 0.09541600197553635, 0.11306899785995483, 0.1225930005311966, 0.10071299970149994, 0.10256800055503845, 0.09272599965333939, 0.09348200261592865, 0.0900219976902008, 0.13515299558639526, 0.1263750046491623, 0.11417700350284576, 0.11388999968767166, 0.10382799804210663, 0.11352500319480896, 0.10626299679279327, 0.10643599927425385, 0.10722599923610687, -0.0003220000071451068], "hirshfeld-atomic-charges": [-0.06780800223350525, -0.04724600166082382, -0.06950099766254425, 0.028867999091744423, -0.07599200308322906, -0.07076899707317352, 0.057493001222610474, -0.13004299998283386, -0.006111999973654747, -0.010249000042676926, 0.00329799996688962, -0.013565000146627426, -0.1713619977235794, -0.004344000015407801, -0.06704600155353546, 0.006744000129401684, -0.02530599944293499, -0.15678200125694275, 0.19325000047683716, -0.3687709867954254, -0.06427600234746933, 0.11314299702644348, -0.05671599879860878, -0.10300499945878983, 0.01594500057399273, 0.029416000470519066, -0.1465660035610199, 0.0777750015258789, -0.06549499928951263, -0.05009099841117859, -0.06412900239229202, -0.050586998462677, -0.07831200212240219, 0.04849199950695038, 0.05853699892759323, 0.05077800154685974, 0.04550899937748909, 0.030812999233603477, 0.04621800035238266, 0.04305399954319, 0.028521999716758728, 0.05130099877715111, 0.03742799907922745, 0.02301900088787079, 0.04087299853563309, 0.03110099956393242, 0.04078900068998337, 0.04046500101685524, 0.033629998564720154, 0.04848000034689903, 0.05536700040102005, 0.038630999624729156, 0.043845999985933304, 0.04094799980521202, 0.039861999452114105, 0.04012800008058548, 0.06796900182962418, 0.05274200066924095, 0.045134998857975006, 0.0517439991235733, 0.047338999807834625, 0.05851300060749054, 0.05489400029182434, 0.054368000477552414, 0.04732599854469299, -0.0003220000071451068], "hirshfeld-atomic-dipoles": [[-0.042890001088380814, -0.04460600018501282, -0.03606000170111656], [0.0629189983010292, -0.0718030035495758, 0.004461999982595444], [0.051927998661994934, -0.01865299977362156, -0.006240000016987324], [0.04891199991106987, 0.12093900144100189, 0.016008000820875168], [0.004118999931961298, 0.010598000138998032, 0.00595200015231967], [-0.03922799974679947, 0.015745000913739204, 0.021198000758886337], [-0.08689799904823303, -0.00853199977427721, -0.024968000128865242], [0.0007779999868944287, -0.0716719999909401, 0.07206600159406662], [0.018187999725341797, 0.038311999291181564, 0.01620600000023842], [-0.001680999994277954, 0.0036619999445974827, 0.014430999755859375], [0.008987000212073326, -0.01119999960064888, -0.012124000117182732], [0.008679999969899654, -0.03774400055408478, 0.0022849999368190765], [0.005251000169664621, 0.10794299840927124, -0.10546000301837921], [0.022877000272274017, -0.02386000007390976, -0.006473000161349773], [0.004358000122010708, 0.013345999643206596, 0.0054790000431239605], [-0.0292930006980896, 0.03554899990558624, 0.04027999937534332], [0.027204999700188637, -0.02601199969649315, -0.003579000011086464], [0.02319199964404106, 0.10705900192260742, -0.0642549991607666], [-0.027963999658823013, -0.020302999764680862, -0.01065600011497736], [-0.013508000411093235, -0.06530199944972992, 0.06124399974942207], [-0.04336300119757652, 0.04087100178003311, 0.0198340006172657], [-0.03466600179672241, 0.04073299840092659, 0.02623400092124939], [0.02201800048351288, -0.013900999911129475, -0.001383999944664538], [-0.014361999928951263, 0.01611500047147274, 0.005739999935030937], [0.019787000492215157, -0.015883000567555428, -0.019874999299645424], [-0.055713001638650894, -0.03767300024628639, 0.03699599951505661], [-0.00545400008559227, 0.08235199749469757, -0.06803800165653229], [0.1506129950284958, -0.011150999926030636, 0.07610200345516205], [0.01856900006532669, -0.02375200018286705, 0.021138999611139297], [-0.06795100122690201, -0.06458699703216553, 0.033225998282432556], [-0.0713300034403801, -0.002587999915704131, -0.046286001801490784], [-0.007331999950110912, 0.059943001717329025, -0.03701300173997879], [0.04498999938368797, 0.03886700049042702, -0.013824000023305416], [-0.045524001121520996, -0.1445010006427765, -0.020587999373674393], [0.10167200118303299, -0.13073700666427612, -0.008654999546706676], [0.1481499969959259, -0.005042999982833862, 0.049118999391794205], [-0.08386900275945663, 0.12997500598430634, -0.0001250000059371814], [-0.006310999859124422, -0.11690299957990646, 0.05537300184369087], [0.064799003303051, -0.04818899929523468, -0.12738099694252014], [-0.03379200026392937, -0.11944200098514557, -0.07127100229263306], [-0.014840999618172646, 0.08776699751615524, -0.09855899959802628], [0.032600000500679016, 0.131865993142128, 0.05122299864888191], [0.008990000002086163, -0.08320000022649765, 0.12378299981355667], [-0.022974999621510506, 0.1078450009226799, -0.06657499819993973], [-0.07202299684286118, 0.05614599958062172, 0.11412300169467926], [-0.00407300004735589, 0.0781639963388443, -0.10552699863910675], [-0.04403400048613548, 0.05880500003695488, 0.11110399663448334], [0.012771000154316425, -0.1216609999537468, 0.09151700139045715], [0.04704400151968002, -0.07252100110054016, -0.12261400371789932], [-0.036309000104665756, -0.1340239942073822, -0.0456870011985302], [0.002669000066816807, 0.059689998626708984, -0.14562200009822845], [-0.12489999830722809, 0.018073000013828278, -0.005090000107884407], [0.04199900105595589, 0.0766109973192215, 0.12753699719905853], [-0.10041499882936478, -0.025234000757336617, 0.11776299774646759], [-0.04713999852538109, -0.10182400047779083, -0.10376399755477905], [0.13451999425888062, -0.05317800119519234, 0.034283000975847244], [0.09861300140619278, 0.12407299876213074, -0.006000000052154064], [-0.027282999828457832, -0.0163589995354414, 0.14483100175857544], [0.03502500057220459, 0.01433899998664856, -0.12910200655460358], [-0.0452129989862442, 0.1390949934720993, 0.044520001858472824], [0.03638499975204468, -0.1322370022535324, 0.08072599768638611], [-0.11168599873781204, -0.1250379979610443, 0.0085249999538064], [-0.14703300595283508, 0.017278999090194702, -0.06952899694442749], [-0.0300929993391037, 0.110384002327919, -0.11262200027704239], [0.07946199923753738, 0.1305990070104599, -0.03349500149488449], [-0.15107999742031097, 0.07343699783086777, -0.09512999653816223]], "hash": "13253809110136661850503425638266369203733810700306131423143715345439943970494487522624520131816752976102447175015801020812851356568231111853456386981498386", "id": "MD_1325380911013666185050342"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918235000426812172530046
4918235000426812172530046709529646895628877123857858379302252749516333850324604296684858672463603583264312791827407623008008557010573646261332363369430386
2025-04-16T17:07:20
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-11,855.045157
[ [ -2.019916400386201, 0.30256970286364576, -1.276859846318564 ], [ -0.12055395972960845, -1.632272068352085, 3.570332549726006 ], [ 2.354689221341106, -0.5549458448749633, -0.1666004357605359 ], [ -1.4676975689693055, -0.1222984160925072, -1.157800921298282 ], [ -0.6696448327604577, 2.028403528418588, -0.37383531328776093 ], [ 0.7336305342021324, -1.5773106055428592, 0.42333354982500443 ], [ -1.9130161347418277, 0.03849231283620759, -0.0178803846961531 ], [ 1.1977851231963106, 0.9607701821542699, -0.31253374566202385 ], [ 0.006491009969599117, -0.33599582843100156, 0.6919010396361281 ], [ 1.4143804339969406, -0.07720732991303497, 0.6931416095188422 ], [ 0.022849620764695208, 0.3051856398019402, -0.4003800419131583 ], [ -0.29931875694612337, 0.5616854500925024, -1.9627761854533299 ], [ 0.7603219456695208, 0.10292328020712005, 0.2899580955895155 ] ]
[]
null
null
null
null
null
null
3.92761
1.831366
null
CO_3923518891791978503744829
3923518891791978503744829202906924742356365958403771756880018832902302307194998580477142845296359735740375552059380572228541364307438677476576373392764757
10910995319690410094761914954619952423562236211169800233511404727589590889725813442248550341872389890827933794275112254656245965670581020191532254591178356
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.2431483268737793, 1.4716488122940063, 0.7116175293922424 ], [ -0.601498007774353, 0.7359351515769958, -0.483924001455307 ], [ 0.7121698260307312, 1.1970102787017822, -0.5515090227127075 ], [ 1.726521372795105, 0.43153268098831177, -0.004341763444244862 ], [ 1.7217129468917847, -0.8050414323806763, 0.3535827696323395 ], [ 0.4306172728538513, -1.3659545183181763, 0.25284457206726074 ], [ -0.6625258922576904, -0.7648261785507202, -0.19581803679466248 ], [ -1.7027150392532349, -1.401231288909912, -0.20769087970256805 ], [ -0.9814769625663757, 2.5305254459381104, 0.5216606855392456 ], [ -2.3755815029144287, 1.4121016263961792, 0.5490717887878418 ], [ -0.9576913118362427, 1.0848101377487183, 1.7045276165008545 ], [ -1.2039079666137695, 0.9281564354896545, -1.3162888288497925 ], [ 2.6299946308135986, 0.9953586459159851, -0.04841020330786705 ] ]
[ false, false, false ]
C4H5NO3
C4H5NO3
A5B4C3D
[ "C", "H", "N", "O" ]
[ 0.3076923076923077, 0.38461538461538464, 0.07692307692307693, 0.23076923076923078 ]
[ 6, 6, 8, 6, 7, 8, 6, 8, 1, 1, 1, 1, 1 ]
13
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_013__ix_2439" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7810/MD_1035280528692781319627810.json
null
{"cm5-atomic-charges": [-0.23646099865436554, 0.022631999105215073, -0.21529799699783325, 0.19428099691867828, -0.26194098591804504, -0.08792199939489365, 0.28642499446868896, -0.3269149959087372, 0.10254800319671631, 0.10153400152921677, 0.1089399978518486, 0.14327499270439148, 0.16890199482440948, -9.999999974752427e-07], "hirshfeld-atomic-charges": [-0.10179799795150757, 0.05811399966478348, -0.13645300269126892, 0.13363100588321686, -0.12338700145483017, -0.08334899693727493, 0.22235000133514404, -0.2846300005912781, 0.047614000737667084, 0.05416399985551834, 0.0553629994392395, 0.06788600236177444, 0.09049499779939651, -9.999999974752427e-07], "hirshfeld-atomic-dipoles": [[-0.0072119999676942825, -0.005264999810606241, 0.023453999310731888], [0.07047100365161896, 0.03418700024485588, -0.06119399890303612], [-0.04548000171780586, -0.08225599676370621, 0.04094500094652176], [-0.028137000277638435, 0.11402300000190735, -0.024240000173449516], [-0.18883800506591797, 0.01001999992877245, -0.05150099843740463], [0.05279599875211716, 0.11623899638652802, -0.024582000449299812], [0.08830299973487854, -0.007521999999880791, -0.02054399996995926], [0.03037700057029724, 0.02253199927508831, 0.005512999836355448], [0.02460700087249279, 0.1538729965686798, -0.03260499984025955], [-0.15220999717712402, 0.000375000003259629, -0.028279000893235207], [0.03373799845576286, -0.055114999413490295, 0.1521330028772354], [-0.10561300069093704, 0.03632799908518791, -0.13703399896621704], [0.15512199699878693, 0.09520799666643143, -0.008678999729454517], [-0.0720750018954277, 0.43262600898742676, -0.16661100089550018]], "hash": "10352805286927813196278109606678372807619536934836568123951086760215274470357532843521804718648263594700227692416092234442507457256761913507676638360816259", "id": "MD_1035280528692781319627810"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918033795048119177554681
4918033795048119177554681598281574412278608569954296269580070170437986565410753141540688379312082837359400595009422012153408844519175701978611244133313867
2025-04-16T20:56:28
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-7,517.654923
[ [ -1.0821910354526396, 0.0056343852926759655, 0.6168320150921053 ], [ -1.213956222276222, 0.12650215424723046, -0.19526094020302234 ], [ -0.2296117911023432, 0.6615258817025781, -0.871896092306074 ], [ 1.373128900453734, 0.8363340689146248, 0.33702339394486014 ], [ 0.48167558583868836, -0.1903016004112248, -0.38976231265549915 ], [ 0.4816468473551331, 0.7409370528915686, 1.884247645574095 ], [ 0.5106280114382058, -0.3595441773358013, 0.22121110660382506 ], [ 0.2722186203792822, 0.4347020529586115, -3.4887209331665243 ], [ 0.7184467312794929, -0.7517089663943338, -0.038580356120318224 ], [ -0.11098286627582142, 0.2357642087855121, 2.0734526979738974 ], [ 0.3937326329947146, 0.3785559259939406, -0.0306046856633209 ], [ 0.5024483395632199, 0.14545400572205155, 1.3688380978719787 ], [ -0.3028856487847071, -0.15101393927202933, 0.18121849096987033 ], [ 0.37195983579613134, -0.23599307760825255, 0.3278943130668485 ], [ -1.0783917775155387, -0.7593023630677609, -0.4830866099016429 ], [ 0.544188630067491, 0.33702040352064544, 0.3838573905899676 ], [ -0.40262993065350533, -1.392194831543832, -0.7216867798884361 ], [ 0.1713223029243311, -0.5550516247959155, 0.13147890439017657 ], [ -0.2647063706409027, -0.3366899363023379, -0.07836501689410215 ], [ 0.33147227961205805, -1.2690464253821503, 0.25348049553679214 ], [ -1.0769422834190419, -0.3735275783620011, -1.4878558665454409 ], [ -0.06984528563500123, 2.0727528373373345, 0.4812712196626673 ], [ -0.3207255312893373, 0.39919139897295286, -0.4749861589257697 ] ]
[]
null
null
null
null
null
null
3.526222
1.26414
null
CO_8519991494452511285779274
8519991494452511285779274226756978359198830230844847478481682931994609475406484165182565702592994199926952743776916758119357251881736715116156910895021454
8971583223776421968721402992881412177849618532368947552761310697723580804406114776672185431770556023704587787065036931881502291551120316739278039856917920
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.19504451751709, -1.090097188949585, 0.028464805334806442 ], [ -0.8085593581199646, -0.8119390606880188, -0.6091594696044922 ], [ -0.007868091575801373, 0.38053545355796814, -0.03935805335640907 ], [ -0.016664408147335052, 0.33877044916152954, 1.4856325387954712 ], [ -0.687667191028595, 1.794816017150879, -0.38890156149864197 ], [ 1.4310276508331299, 0.26056134700775146, -0.67765873670578 ], [ 2.3540213108062744, -0.82114177942276, 0.07112035155296326 ], [ -2.2288525104522705, -1.4605746269226074, 1.210324764251709 ], [ -2.8603146076202393, -0.17354606091976166, 0.02079296112060547 ], [ -2.6277706623077393, -1.7679692506790161, -0.7923595309257507 ], [ -0.27514421939849854, -1.770457148551941, -0.5025327801704407 ], [ -1.0119860172271729, -0.7004621028900146, -1.7330350875854492 ], [ 0.3243445158004761, -0.6284146308898926, 1.862892508506775 ], [ -1.0356541872024536, 0.5914724469184875, 1.815165638923645 ], [ 0.7274278998374939, 1.1015956401824951, 1.9062981605529785 ], [ -0.9586304426193237, 1.818640947341919, -1.4685328006744385 ], [ -0.06470175087451935, 2.703648090362549, -0.07169823348522186 ], [ -1.6486622095108032, 1.9781533479690552, 0.12102620303630829 ], [ 1.39556884765625, 0.05817829445004463, -1.7495627403259277 ], [ 1.8296126127243042, 1.32235848903656, -0.6288872957229614 ], [ 2.595073699951172, -0.5860852003097534, 1.174544095993042 ], [ 2.039008617401123, -1.936617136001587, -0.061754461377859116 ], [ 3.3852078914642334, -0.8589519262313843, -0.3235208988189697 ] ]
[ false, false, false ]
C7H16
C7H16
A16B7
[ "C", "H" ]
[ 0.30434782608695654, 0.6956521739130435 ]
[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
23
2
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_023__ix_2797" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/8509/MD_9955618026500556769458509.json
null
{"cm5-atomic-charges": [-0.2381729930639267, -0.16793900728225708, -0.02182699926197529, -0.24981799721717834, -0.24513700604438782, -0.16067199409008026, -0.23904499411582947, 0.0802529975771904, 0.07368800044059753, 0.08247800171375275, 0.08693099766969681, 0.08374200016260147, 0.08445599675178528, 0.08888299763202667, 0.08173199743032455, 0.08022099733352661, 0.08418100327253342, 0.08202599734067917, 0.09017299860715866, 0.08131299912929535, 0.08326400071382523, 0.08206100016832352, 0.07711999863386154, -9.000000136438757e-05], "hirshfeld-atomic-charges": [-0.11188399791717529, -0.06667499989271164, 0.009318999946117401, -0.10949999839067459, -0.10719399899244308, -0.05956700071692467, -0.10563399642705917, 0.044381000101566315, 0.026652999222278595, 0.03669999912381172, 0.03152000159025192, 0.034738000482320786, 0.03111799992620945, 0.03565400093793869, 0.035176001489162445, 0.030855000019073486, 0.03912099823355675, 0.03161599859595299, 0.035381000488996506, 0.030952999368309975, 0.03913100063800812, 0.039657000452280045, 0.028390999883413315, -9.000000136438757e-05], "hirshfeld-atomic-dipoles": [[0.025655999779701233, -0.002007999923080206, 0.008348999544978142], [0.005797999911010265, 0.01425000000745058, 0.007854999974370003], [0.002259999979287386, 0.00850799959152937, -0.009146999567747116], [-0.007579000201076269, -0.0023870000150054693, 0.0012120000319555402], [0.012632999569177628, -0.014511000365018845, 0.012384000234305859], [0.004286999814212322, -0.030789000913500786, 0.003978999797254801], [-0.028774000704288483, 0.020708000287413597, -0.014445999637246132], [-0.008731000125408173, -0.030595999211072922, 0.13517700135707855], [-0.08938899636268616, 0.10978800058364868, -0.003046999918296933], [-0.04253099858760834, -0.07466600090265274, -0.12338700145483017], [0.05342999845743179, -0.1302649974822998, 0.0110470000654459], [-0.031773000955581665, 0.006225000135600567, -0.13439999520778656], [0.04257600009441376, -0.12597499787807465, 0.05719200149178505], [-0.1311970055103302, 0.038203999400138855, 0.04886699840426445], [0.09129399806261063, 0.09047800302505493, 0.055024001747369766], [-0.04388799890875816, 0.0020210000220686197, -0.13975700736045837], [0.06724999845027924, 0.12087199836969376, 0.04634999856352806], [-0.12700100243091583, 0.04025400057435036, 0.06226800009608269], [0.0040799998678267, -0.022007999941706657, -0.14955399930477142], [0.046039000153541565, 0.1286119967699051, -0.002452000044286251], [0.05209499970078468, 0.02861800044775009, 0.13459999859333038], [-0.020010000094771385, -0.14177300035953522, -0.02265400066971779], [0.14320799708366394, -0.011463000439107418, -0.04503300040960312], [0.019732000306248665, 0.022098999470472336, -0.059571001678705215]], "hash": "995561802650055676945850945202781244105108076936806853053369357089134283520084427740198895487807092794599854465373884039522100853242166387300090974156998", "id": "MD_9955618026500556769458509"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918241730950427451537336
4918241730950427451537336493887650909130224255519824381565232677742329037974344178597555262205815847412561037429892478031026199634960553785710973799294413
2025-04-16T15:43:44
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-14,384.494931
[ [ 2.885661443508323, 5.044694000289515, 0.12817729865905014 ], [ -2.467225676352933, -0.5767508018051442, 0.14433008772629072 ], [ 1.2884293414390113, -0.1562930770567581, 1.7586713190609766 ], [ -1.172708540804885, -0.2151757462888588, -1.0032069373896397 ], [ -2.9965696885629556, 3.0896519641883295, -2.042058920456555 ], [ 3.169568263643831, -1.965770461739946, 0.2957737104098541 ], [ -1.5355517135862693, 1.335855847559888, -0.21063236690255904 ], [ -0.457461411379702, -3.2726813344182752, -1.5502022579807166 ], [ 0.4187141553757205, 1.0046035161830824, 0.6101111126971974 ], [ -0.3555443582356878, -0.4537254085175165, 0.591116850417941 ], [ 0.7874582714378761, 1.053067141969758, 0.5864057158359673 ], [ 0.4918597542703655, -0.8610980252627188, 0.3529219335974021 ], [ 0.025180033963015495, -0.0002961727704835874, -1.2162462790028432 ], [ -0.9341730450773802, -3.6297246047777376, 0.27892725696639387 ], [ 1.2378658296317098, -0.7624473263237065, 0.4764824354214226 ], [ 0.06445353810452481, 0.6938899251647153, 0.1573695410750434 ], [ -1.1579467931777743, -2.736027508983665, 0.15411774618115498 ], [ 0.19196954753086662, 1.4893787527480893, 1.8493123948239942 ], [ 0.5693377936025693, 0.47444114144134314, -0.08679248216201801 ], [ 0.12982805083945717, 1.0893096642681086, -1.7184526476304496 ], [ -0.18314479300186157, -0.6449013025303051, 0.4438746977283617 ] ]
[]
null
null
null
null
null
null
5.813124
2.239408
null
CO_1178385585857576149514759
11783855858575761495147594896099614025052077265015543953528316774047427857302956329417587006242641567295898393567822204773210317454235254246386896127305804
6715752783791012002269249534880748168287803199525043761992549040733550315586769262657700353902365052901727004128935934617529242619072382732618212967952398
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.869107484817505, -0.7650473713874817, 0.04734351858496666 ], [ -2.3964521884918213, -0.7759132385253906, -0.20243306457996368 ], [ -1.7279410362243652, 0.387869656085968, -0.08961338549852371 ], [ -2.1663665771484375, 1.6511775255203247, 0.013775325380265713 ], [ -0.22758828103542328, 0.08951972424983978, 0.17576010525226593 ], [ 0.3902929127216339, -1.0949387550354004, 0.19319456815719604 ], [ 1.7794800996780396, -0.8641666769981384, 0.0954732745885849 ], [ 2.981593608856201, -1.526302456855774, 0.00011394876491976902 ], [ 1.8165608644485474, 0.47938334941864014, -0.005687679164111614 ], [ 3.00840425491333, 1.2229671478271484, -0.054589759558439255 ], [ 0.6196387410163879, 1.0839763879776, -0.0007151557365432382 ], [ -4.102120876312256, -0.14108985662460327, 0.9333391785621643 ], [ -4.403600692749023, -0.1753818243741989, -0.6789413094520569 ], [ -4.2217936515808105, -1.7057222127914429, 0.06308209151029587 ], [ -3.1939759254455566, 2.0535080432891846, -0.22970391809940338 ], [ -1.3517868518829346, 2.337533473968506, 0.12971433997154236 ], [ -0.09941335767507553, -1.9843249320983887, 0.23417110741138458 ], [ 2.929760694503784, -2.278078556060791, -0.7713876962661743 ], [ 3.692377805709839, -0.8677955865859985, -0.2501782774925232 ], [ 2.792083501815796, 1.8776296377182007, -0.755623996257782 ], [ 3.0740883350372314, 1.8443717956542969, 0.755543053150177 ] ]
[ false, false, false ]
C6H10N4O
C6H10N4O
A10B6C4D
[ "C", "H", "N", "O" ]
[ 0.2857142857142857, 0.47619047619047616, 0.19047619047619047, 0.047619047619047616 ]
[ 6, 8, 6, 6, 6, 6, 6, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_021__ix_7640" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1055/MD_2011521369449275375501055.json
null
{"cm5-atomic-charges": [-0.13735899329185486, -0.234141007065773, 0.0968170017004013, -0.25548601150512695, 0.10634099692106247, -0.1563120037317276, 0.23577900230884552, -0.6425809860229492, -0.11244399845600128, -0.5439440011978149, -0.32412299513816833, 0.10469900071620941, 0.10313999652862549, 0.12686599791049957, 0.09572099894285202, 0.10362699627876282, 0.11240000277757645, 0.30717501044273376, 0.3259420096874237, 0.3517560064792633, 0.33615899085998535, 3.300000025774352e-05], "hirshfeld-atomic-charges": [-0.0009459999855607748, -0.15268400311470032, 0.07611099630594254, -0.16457700729370117, 0.018803000450134277, -0.12163999676704407, 0.09575100243091583, -0.22616499662399292, 0.03095399960875511, -0.15440399944782257, -0.20534799993038177, 0.04834999889135361, 0.04384300112724304, 0.056742001324892044, 0.047547001391649246, 0.039409998804330826, 0.04160900041460991, 0.14538699388504028, 0.11526300013065338, 0.12702900171279907, 0.13899800181388855, 3.300000025774352e-05], "hirshfeld-atomic-dipoles": [[0.048062000423669815, -0.046748001128435135, -0.013150000013411045], [-0.07135999947786331, 0.08557000011205673, 0.03146199882030487], [0.004908999893814325, -0.18038000166416168, -0.03962700068950653], [-0.04111099988222122, 0.09630399942398071, -0.007780000101774931], [-0.09979599714279175, 0.03746899962425232, 0.034439001232385635], [-0.02259100042283535, -0.0914129987359047, 0.005181000102311373], [0.09948000311851501, -0.0604109987616539, 0.005324999801814556], [-0.03539999946951866, 0.0898049995303154, -0.16177399456501007], [0.06407400220632553, 0.05971800163388252, 0.00854399986565113], [-0.17472000420093536, 0.07948499917984009, 0.043083999305963516], [0.04615899920463562, -0.155582994222641, 0.01139300037175417], [-0.05909999832510948, 0.07548099756240845, 0.1068980023264885], [-0.09529999643564224, 0.07612299919128418, -0.0874129980802536], [-0.0736130028963089, -0.16299399733543396, 0.0003100000030826777], [-0.13913600146770477, 0.06952299922704697, -0.037365999072790146], [0.09989000111818314, 0.11260899901390076, 0.01632699929177761], [-0.07295399904251099, -0.15455399453639984, 0.009752999991178513], [-0.004616999998688698, -0.13769400119781494, -0.15207000076770782], [0.1466819941997528, 0.07235900312662125, -0.06070299819111824], [-0.030114000663161278, 0.14720900356769562, -0.13685600459575653], [0.02230999991297722, 0.13810299336910248, 0.1489650011062622], [-0.388247013092041, 0.14997999370098114, -0.27505600452423096]], "hash": "2011521369449275375501055054093534342138574666622058916061316727902188781958783285785983810234188520834481245750031537645928184875535687361143596976152280", "id": "MD_2011521369449275375501055"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918420623381644995299989
4918420623381644995299989464974340489003365340169701515556071506388487511904795473463271075896580609934289763516050567100780871195743299568759355569436570
2025-04-16T21:52:07
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-34,241.837061
[ [ 2.389602576103736, -3.454633746449663, -1.4103108214367643 ], [ 1.963579038327255, 3.1343814117784423, 2.1621521267738895 ], [ -4.077150456603689, -0.3755219885726121, -0.2590714737449315 ], [ 0.6346682736080684, 0.7364732111866077, -0.5428161267232349 ], [ 0.22736101537176295, 1.8404226239108965, -1.6940654847334136 ], [ -3.401832789107857, -1.5639397599716987, -1.5109902951222791 ], [ 4.594795929285624, 3.6854916574593224, -0.8145828889351532 ], [ -4.868817319299992, 0.6845005506671302, -1.8960649911082732 ], [ 1.1569835724696889, -1.9742486691848447, 1.314241466816952 ], [ 1.118992615023679, 0.1530674230321706, -1.4178874413234952 ], [ 1.2288244087313152, -1.8317086291194387, 0.5053126084242288 ], [ 0.38903949164318563, 1.315510420387128, 0.3570131887192681 ], [ -0.7775328507285088, -1.7266806731444333, 2.3057462153472597 ], [ 0.6321794803840568, 1.0101225214694431, 2.232886303335435 ], [ -1.1737444440269356, 0.10280159781841577, 0.6784060154323214 ], [ 0.8696785153527931, -1.1042666511168329, 2.9324162699394742 ], [ -3.214328730549527, -1.8119420264302786, 1.8070770623992922 ], [ -1.850916884128096, -4.470992772276381, -0.8012901491896693 ], [ 1.4158975420917843, 1.5936914397990523, 1.1115188860039982 ], [ -6.684605740862621, 2.8017803483956296, -0.43287419417121503 ], [ 3.7754294259951564, -0.8138750707290696, -0.057003092578464906 ], [ 0.4913496081733923, 0.3146570989099622, -1.280881814831929 ], [ -0.3290257071231462, 2.8707164183564577, -0.32323102527231085 ], [ -0.8907661759526843, -1.4570510505429348, -3.5632325730480123 ], [ 0.9722208712686263, 1.113513245529453, -1.5141923805492419 ], [ -0.3430380747161041, 0.3383714670438365, 0.9271202055946356 ], [ -1.1884161748166668, 0.1731398726250226, 0.11230536871350387 ], [ -0.7942813044224909, -1.324273985261332, -2.227810691795356 ], [ -0.23776609505665994, -0.07129989893227243, 0.9840403455793639 ], [ 0.6162329165460324, -1.2711966924480214, -1.1096236666440356 ], [ 1.2923731534415435, -0.571322675003818, 1.6738936035354213 ], [ -1.079185507061351, 1.077102853993827, 1.2688623368948968 ], [ -1.6092420511969818, -1.563004010618264, 0.6658393405491466 ], [ 2.3837241116897316, 0.39945022272299696, 0.5641190471814316 ], [ -0.5247604521661592, 1.0439323590116758, 2.764347535889498 ], [ 0.19083284420445884, 0.6403580878707629, 1.2123193958424758 ], [ -0.3269431807685126, 1.6508118875210125, -0.6423895996156992 ], [ 0.32309830619084795, -1.3769508653408042, -2.349233065648411 ], [ 0.29964970567341465, -0.1572600104525338, -1.0916766610618145 ], [ -0.4314161849684796, 1.2565105670739343, 0.03830628880955236 ], [ -0.7857099376605293, 0.12607459961225603, -2.2100838625315897 ], [ 1.2933204590105878, 0.09522471183461499, -0.32906088262153665 ], [ 0.47551607223365394, -0.02358483904942861, -0.8823489934358288 ], [ 2.574830465668238, 0.7740061268761994, -0.6014747168798543 ], [ 0.028204208156134458, 0.8589850624717978, -0.4225345490229492 ], [ 0.8546032293495396, 1.3789514084553132, -1.971041920723513 ], [ -0.6894294286800623, -0.8016112396540832, -1.8696180848343074 ], [ -0.07675631438639273, -0.04197766176196105, 1.1615154336542461 ], [ 0.6320374098912783, -2.2531263053833364, 1.4443494517740032 ], [ -1.1105014321787978, 0.27248433731056704, 0.4026195655390661 ], [ 1.6872043365113498, -0.15202638793805662, 0.5940889266061492 ], [ 0.7246589067618006, 1.4403709711246424, 1.0846877862461717 ], [ 1.2292786491010195, -2.690408638272868, 2.9202062158151967 ] ]
[]
null
null
null
null
null
null
7.260944
2.588175
null
CO_1330892372370395211926683
1330892372370395211926683073420631198389643721920837499767027246591177129626581796337697454446484201363073775081561336559032462855527465596985538938642852
12225290978585270229512490293487468638801007821352725920407813636894250998333614969649140211350551084069470567012294381286830957061005960439176425153421494
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.4051785469055176, -3.4078760147094727, 0.2300095409154892 ], [ 2.086146354675293, -2.1424400806427, 0.6859829425811768 ], [ 0.6188556551933289, -1.9634886980056763, 0.5422158241271973 ], [ -0.07286140322685242, -1.9572486877441406, 1.5616892576217651 ], [ 2.9420368671417236, -1.0075122117996216, 0.09932134300470352 ], [ 4.540528774261475, -1.139260172843933, 0.11964576691389084 ], [ 5.243165493011475, 0.03568321838974953, -0.3807810842990875 ], [ 6.49155330657959, 0.08050805330276489, -0.04534463956952095 ], [ 4.596999168395996, 1.078529953956604, -1.2093868255615234 ], [ -0.10589683800935745, -1.9608937501907349, -0.7047075629234314 ], [ -1.5299081802368164, -1.3734641075134277, -0.848420262336731 ], [ -1.3809951543807983, 0.17302711308002472, -0.6540248394012451 ], [ -1.248387336730957, 0.9309443831443787, -1.6435152292251587 ], [ -2.565073013305664, -2.1957199573516846, 0.04476858302950859 ], [ -3.9871490001678467, -2.104926347732544, -0.5015845894813538 ], [ -4.905871868133545, -3.1910738945007324, 0.11451555788516998 ], [ -4.569202423095703, -0.6867724657058716, -0.2835707366466522 ], [ -1.2276335954666138, 0.6553579568862915, 0.697837233543396 ], [ -1.1583367586135864, 2.029677391052246, 0.968429684638977 ], [ -2.1442952156066895, 2.741384744644165, 0.06326229125261307 ], [ -3.3846547603607178, 2.524888753890991, 0.11271599680185318 ], [ 0.307338148355484, 2.471284866333008, 0.9000106453895569 ], [ 0.4449831247329712, 3.712007522583008, 1.4952194690704346 ], [ 0.8880714178085327, 2.491645574569702, -0.4729915261268616 ], [ -1.804715633392334, 3.903271436691284, -0.5876205563545227 ], [ 2.379000663757324, -3.488553524017334, -0.8090339303016663 ], [ 3.4098963737487793, -3.628523826599121, 0.425129771232605 ], [ 2.303138494491577, -1.9583885669708252, 1.8471606969833374 ], [ 2.689946174621582, -0.8496495485305786, -0.9964709281921387 ], [ 2.649991035461426, -0.04455152526497841, 0.6798317432403564 ], [ 4.709764003753662, -1.1784390211105347, 1.15142023563385 ], [ 5.001409530639648, -2.018592357635498, -0.47913286089897156 ], [ 5.258481979370117, 1.8276556730270386, -1.5754722356796265 ], [ 3.578516960144043, 0.9849813580513, -1.5155484676361084 ], [ 0.30047139525413513, -2.2664403915405273, -1.6668457984924316 ], [ -1.7726048231124878, -1.5817054510116577, -1.9366061687469482 ], [ -2.2095303535461426, -3.2727298736572266, 0.24363501369953156 ], [ -2.6258351802825928, -1.6854678392410278, 1.135537028312683 ], [ -4.016811847686768, -2.2766594886779785, -1.558335542678833 ], [ -4.618231296539307, -4.24340295791626, -0.21087369322776794 ], [ -4.647200107574463, -3.22206449508667, 1.282503604888916 ], [ -6.027944564819336, -3.0595972537994385, 0.05385356396436691 ], [ -4.474957466125488, -0.36628228425979614, 0.7885411381721497 ], [ -5.7630815505981445, -0.8188263177871704, -0.3353184163570404 ], [ -4.164058685302734, 0.02783232182264328, -0.9659425616264343 ], [ -1.5383082628250122, -0.007446179166436195, 1.4868360757827759 ], [ -1.3363621234893799, 2.3136134147644043, 2.0797433853149414 ], [ 0.9076337218284607, 1.720230221748352, 1.3998628854751587 ], [ 0.15836049616336823, 4.459746360778809, 0.8434012532234192 ], [ 1.9874025583267212, 2.712789297103882, -0.5672668218612671 ], [ 0.17891409993171692, 3.1127688884735107, -1.1188803911209106 ], [ 0.7089971303939819, 1.4738011360168457, -1.0014625787734985 ], [ -2.426734685897827, 4.394831657409668, -1.3023643493652344 ] ]
[ false, false, false ]
C15H28N4O6
C15H28N4O6
A28B15C6D4
[ "C", "H", "N", "O" ]
[ 0.2830188679245283, 0.5283018867924528, 0.07547169811320754, 0.11320754716981132 ]
[ 7, 6, 6, 8, 6, 6, 6, 8, 7, 7, 6, 6, 8, 6, 6, 6, 6, 7, 6, 6, 8, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
53
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_053__ix_520" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/9860/MD_2009179252760595176249860.json
null
{"cm5-atomic-charges": [-0.6809620261192322, 0.04009699821472168, 0.29075300693511963, -0.3376759886741638, -0.16224199533462524, -0.15717600286006927, 0.2563360035419464, -0.37671199440956116, -0.6028910279273987, -0.4626699984073639, 0.0474420003592968, 0.2895829975605011, -0.3301289975643158, -0.13980500400066376, -0.11435499787330627, -0.23249199986457825, -0.24381700158119202, -0.45452800393104553, 0.05166599899530411, 0.28192299604415894, -0.35605600476264954, -0.006310000084340572, -0.44896501302719116, -0.2643499970436096, -0.3693990111351013, 0.29485100507736206, 0.29721999168395996, 0.12238100171089172, 0.07486800104379654, 0.09369900077581406, 0.12095899879932404, 0.11959300190210342, 0.3251909911632538, 0.3037799894809723, 0.30272600054740906, 0.12644700706005096, 0.1022609993815422, 0.08536999672651291, 0.09018199890851974, 0.08045999705791473, 0.07100000232458115, 0.0887949988245964, 0.08301199972629547, 0.0784429982304573, 0.09544400125741959, 0.31647300720214844, 0.14706100523471832, 0.11211100220680237, 0.32851099967956543, 0.08624400198459625, 0.08343300223350525, 0.078855000436306, 0.3730570077896118, -0.00030700000934302807], "hirshfeld-atomic-charges": [-0.24825100600719452, 0.021316999569535255, 0.2006639987230301, -0.28864800930023193, -0.07271599769592285, -0.06237399950623512, 0.19048599898815155, -0.3369010090827942, -0.21625499427318573, -0.17135000228881836, 0.050016000866889954, 0.20430199801921844, -0.27899500727653503, -0.05742599815130234, -0.040415000170469284, -0.10308899730443954, -0.10697700083255768, -0.13100700080394745, 0.031683001667261124, 0.22665700316429138, -0.31411999464035034, 0.03195599839091301, -0.2594760060310364, -0.1358879953622818, -0.2019059956073761, 0.11700999736785889, 0.1226079985499382, 0.061831001192331314, 0.018279999494552612, 0.04296499863266945, 0.05296799913048744, 0.0679209977388382, 0.15841500461101532, 0.13934600353240967, 0.1424199938774109, 0.06073300167918205, 0.04981299862265587, 0.034873999655246735, 0.027970999479293823, 0.03469200059771538, 0.029733000323176384, 0.0425960011780262, 0.033149998635053635, 0.037687998265028, 0.03698299825191498, 0.1449359953403473, 0.08040499687194824, 0.03819900006055832, 0.17704899609088898, 0.0362670011818409, 0.02242100052535534, 0.019478000700473785, 0.2376530021429062, -0.00030700000934302807], "hirshfeld-atomic-dipoles": [[0.10904599726200104, 0.14664900302886963, -0.07953999936580658], [-0.0018279999494552612, -0.031248999759554863, -0.013136000372469425], [0.03413299843668938, 0.005413999781012535, -0.04732000082731247], [0.0035649999044835567, -0.007817000150680542, -0.055622998625040054], [0.03374899923801422, -0.028548000380396843, 0.03722799941897392], [-0.0020349998958408833, -0.011901999823749065, -0.004964999854564667], [-0.048305001109838486, 0.026666000485420227, -0.019511999562382698], [-0.0742190033197403, -0.01946200057864189, -0.005594000220298767], [-0.009347000159323215, 0.008522000163793564, -0.03678999841213226], [-0.008191999979317188, 0.015850000083446503, -0.008057000115513802], [0.011599999852478504, 0.00584500003606081, 0.017229000106453896], [-0.023156000301241875, -0.008256999775767326, 0.02540699951350689], [0.019867999479174614, -0.0005629999795928597, 0.05487100034952164], [-0.003759999992325902, -0.0126740001142025, -0.04857899993658066], [-0.0007200000109151006, -0.004658999852836132, 0.00215000007301569], [-0.009863000363111496, 0.01946599967777729, -0.04168599843978882], [0.012505999766290188, 0.0008019999950192869, -0.02479800023138523], [-0.03435799852013588, 0.021071000024676323, 0.025167999789118767], [-0.03568100184202194, -0.02427699975669384, 0.0013800000306218863], [0.08598600327968597, 0.04127399995923042, -0.03447899967432022], [0.04549200087785721, 0.01744999922811985, 0.003396000014618039], [0.002242000075057149, 0.062279000878334045, 0.05830200016498566], [-0.04791399836540222, -0.03187999874353409, -0.13488200306892395], [0.03827600181102753, 0.021611999720335007, 0.03148899972438812], [-0.10011599957942963, -0.027584999799728394, -0.042396001517772675], [0.009774000383913517, -0.02687999978661537, -0.1902409940958023], [0.1818850040435791, -0.05569799989461899, 0.0322440005838871], [0.04531800001859665, 0.029187999665737152, 0.13251399993896484], [-0.015293999575078487, 0.012400000356137753, -0.1277949959039688], [-0.02828099951148033, 0.10196900367736816, 0.08627499639987946], [0.017201999202370644, -0.0009580000187270343, 0.17209899425506592], [0.07186199724674225, -0.11259700357913971, -0.0843529999256134], [0.1322689950466156, 0.16278600692749023, -0.08224699646234512], [-0.1705770045518875, -0.0011729999678209424, -0.07764600217342377], [0.06367000192403793, -0.06381399929523468, -0.18887999653816223], [-0.027674000710248947, -0.04279400035738945, -0.14746800065040588], [0.03311700001358986, -0.14677000045776367, 0.026497000828385353], [-0.02570500038564205, 0.05335700139403343, 0.11591599881649017], [-0.013193000108003616, -0.02458300068974495, -0.14423300325870514], [0.036952000111341476, -0.13672499358654022, -0.04108399897813797], [0.028710000216960907, -0.006779999937862158, 0.12590999901294708], [-0.15292400121688843, 0.008984999731183052, -0.004982000216841698], [-0.007581999991089106, 0.03555399924516678, 0.14033499360084534], [-0.13089999556541443, -0.017010999843478203, 0.004923999775201082], [0.04506999999284744, 0.08322200179100037, -0.1137939989566803], [-0.06512399762868881, -0.06928200274705887, 0.1605049967765808], [-0.020951999351382256, 0.023816000670194626, 0.1569889932870865], [0.08553200215101242, -0.08765999972820282, 0.0667319968342781], [-0.023422999307513237, 0.1619420051574707, -0.0884929969906807], [0.1370989978313446, 0.02983500063419342, -0.013512000441551208], [-0.05141099914908409, 0.061195001006126404, -0.08347199857234955], [0.0033760000951588154, -0.0920419991016388, -0.055264998227357864], [-0.11219900101423264, 0.12240500003099442, -0.15770700573921204], [0.04356599971652031, 0.18591900169849396, -0.7209680080413818]], "hash": "200917925276059517624986028889913619064457432035930965850398928288235734147061066803409391703614953454334461442800913740792712910613560885854225819033489", "id": "MD_2009179252760595176249860"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918219199531101439284602
49182191995311014392846021897122001374414068286708287506009704019615178177731865157898898368826735691267723290761242195845963015199968439410639020747466
2025-04-16T16:29:31
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-9,495.927891
[ [ -3.6392639566524654, -1.0794401492860102, 1.765738046276515 ], [ -0.8341452304448991, 3.2081360181671936, -0.8541735205954274 ], [ 1.095795640964112, -2.112463440762292, -3.817420658707685 ], [ 2.9301542927893776, -3.9341323541451723, 2.039747880075274 ], [ -3.254267011696055, 2.7390819992358253, -0.9773293267899117 ], [ -2.0837918616131796, 1.245861108908505, 0.07117687972257386 ], [ -0.4292110258784633, -1.945445916851533, -2.6915001937964065 ], [ 2.100799975362283, 1.118697019192825, 1.3414423654742833 ], [ 2.0923633297454534, 0.6213615447594782, -0.13386895025865628 ], [ 0.10764683265235828, 0.3131130516546076, -0.29566896953460375 ], [ 0.9175407110762114, -0.3129651523688681, -0.17427067113073513 ], [ 0.07552946750971502, -0.7233118980511041, -0.5557179318590859 ], [ -0.5862995304337658, 0.2282965112994167, 1.534303540930128 ], [ -0.6002630375361641, -0.7781764508417095, 0.4662283721593703 ], [ 0.2698659674847758, 0.3608231665669014, -1.1418270888462316 ], [ 0.19194449639242359, 1.4135000328340568, 1.241071057538356 ], [ -0.029214936694673795, -0.48952073568287213, 1.7196198254070119 ], [ 0.7665284444143361, 1.0729513342212604, -1.4941066641167593 ], [ 0.8164928069904086, 0.5581623248862818, -0.4928240393667307 ], [ 0.09179456221176614, -1.5045280390793687, 2.4493798383424514 ] ]
[]
null
null
null
null
null
null
5.312605
2.422598
null
CO_3438038237550705484611825
3438038237550705484611825990052351548261460737949562736348183176268216345836115055788580747252168488536085963534322849382950623398029351100099704957123789
10784395424013854806514846737295144841950042119758926242994135549705175674050529364438355781426310418616182903750744495272994260793253217046862680777064243
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.6604194641113281, 1.7629467248916626, -0.3058001399040222 ], [ 1.215604305267334, 0.4114115536212921, 0.4060032069683075 ], [ 2.119617223739624, -0.7321624159812927, 0.24387982487678528 ], [ 0.7902113199234009, -1.6155632734298706, -0.17961423099040985 ], [ 0.09739277511835098, -0.35967567563056946, -0.33592259883880615 ], [ -1.308896541595459, -0.34072673320770264, 0.34109705686569214 ], [ -2.210890769958496, 0.907823920249939, 0.3066362738609314 ], [ -2.554295778274536, -0.36812350153923035, -0.4366185963153839 ], [ 2.541400909423828, 2.0757336616516113, 0.16172412037849426 ], [ 0.9021341800689697, 2.4608161449432373, 0.08912455290555954 ], [ 1.5005056858062744, 1.7932894229888916, -1.3827694654464722 ], [ 0.9616231918334961, 0.7193066477775574, 1.4521437883377075 ], [ 2.6459438800811768, -0.6438854932785034, -0.7895668745040894 ], [ 2.9646875858306885, -0.8793154358863831, 0.9253484606742859 ], [ 0.42609497904777527, -2.1436221599578857, 0.7623132467269897 ], [ 0.8229787945747375, -2.4058997631073, -1.0225633382797241 ], [ 0.009573076851665974, -0.005773533135652542, -1.4365785121917725 ], [ -1.4616221189498901, -0.9811997413635254, 1.295717716217041 ], [ -2.9645817279815674, 1.014506459236145, 1.1166752576828003 ], [ -2.0951180458068848, 1.7367069721221924, -0.5362963080406189 ] ]
[ false, false, false ]
C7H12O
C7H12O
A12B7C
[ "C", "H", "O" ]
[ 0.35, 0.6, 0.05 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_020__ix_6219" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7095/MD_5003840607784733146147095.json
null
{"cm5-atomic-charges": [-0.2650359869003296, -0.09530699998140335, -0.17068499326705933, -0.15837499499320984, -0.08501499891281128, 0.00406799977645278, -0.09127099812030792, -0.30047500133514404, 0.09714800119400024, 0.0786999985575676, 0.09652899950742722, 0.09625600278377533, 0.08006399869918823, 0.09529300034046173, 0.08398500084877014, 0.0930820032954216, 0.10511799901723862, 0.10661599785089493, 0.11502200365066528, 0.11426399648189545, -1.8000000636675395e-05], "hirshfeld-atomic-charges": [-0.11187200248241425, -0.03026599995791912, -0.07462900131940842, -0.0664450004696846, -0.03153900057077408, 0.03481600061058998, -0.02214200049638748, -0.23340199887752533, 0.03943900018930435, 0.027657000347971916, 0.04487299919128418, 0.0412449985742569, 0.03126800060272217, 0.04350300133228302, 0.032898999750614166, 0.04777799919247627, 0.05216800048947334, 0.05140199884772301, 0.05759099870920181, 0.06564000248908997, -1.8000000636675395e-05], "hirshfeld-atomic-dipoles": [[0.03762900084257126, -0.009459000080823898, -0.023036999627947807], [0.010293999686837196, 0.037018999457359314, 0.026909999549388885], [0.02535099908709526, -0.019137000665068626, 0.055998001247644424], [-0.0056929998099803925, -0.027439000084996223, -0.04053400084376335], [-0.034237999469041824, 0.009661000221967697, -0.017657000571489334], [0.02369000017642975, -0.058671001344919205, -0.022590000182390213], [-0.03207100182771683, 0.05077299848198891, 0.010947000235319138], [0.05999799817800522, 0.051419999450445175, 0.06375599652528763], [0.13094399869441986, 0.048941001296043396, 0.08733800053596497], [-0.09051500260829926, 0.08885200321674347, 0.05456399917602539], [-0.03174600005149841, 0.01561999972909689, -0.15290099382400513], [-0.020066000521183014, 0.049199000000953674, 0.135125994682312], [0.062477000057697296, 0.003335000015795231, -0.11700599640607834], [0.129038006067276, -0.006451999768614769, 0.09308099746704102], [-0.04038799926638603, -0.06758899986743927, 0.11378499865531921], [-0.002560999942943454, -0.10382699966430664, -0.10977700352668762], [-0.007395000196993351, 0.03623399883508682, -0.1385210007429123], [-0.027803000062704086, -0.07934899628162384, 0.12228800356388092], [-0.11480399966239929, 0.01607000082731247, 0.12215500324964523], [0.0037869999650865793, 0.11176499724388123, -0.1135530024766922], [0.07592599838972092, 0.14696599543094635, 0.15037299692630768]], "hash": "5003840607784733146147095603227463222587345391888068729353843780789446572096855917158908100623542789389815615788061232496654487231928713876182942349647789", "id": "MD_5003840607784733146147095"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918668192537938808607162
4918668192537938808607162465951687669828172821235505746632048124449803442657233868692336011906109893002850818785791489389065362900189818276101871744232303
2025-04-16T19:56:50
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-9,498.848116
[ [ -0.16897637848430794, -0.3839306306406508, 0.1014539302006889 ], [ -0.6038885974430287, -0.20429227475733672, 0.29364343863809694 ], [ 0.8893842958545345, 1.0640507166847397, -0.13443261988055785 ], [ -0.3437934862838427, -0.01885177363393944, -0.34486509719842356 ], [ 0.5937039728449459, -0.1862107254280301, -0.8104460678578794 ], [ -0.6136993176439558, -1.638108362716146, -0.11943635203579228 ], [ 0.09848538296647982, -0.09533658664559802, -0.5894568608678198 ], [ 0.48234645456591513, -0.18728047366312128, 0.5535215919862453 ], [ 0.2660162524746958, 0.3656161323335311, 0.07474422772756323 ], [ -0.09468744917908432, 0.23295982443653246, -0.2412792606296906 ], [ 0.0724651253303217, -0.035359887820772616, -0.030160452444140284 ], [ 0.05238770542434162, -0.5475263489723972, -0.011067963916113952 ], [ -0.1860182105335613, -0.05440299475147737, 0.7225777235638058 ], [ 0.1482813757893598, 0.37366427622822435, 0.21365911970299878 ], [ -0.11702422011050621, -0.02757676710428898, 0.03581864233719942 ], [ -0.022061270181082743, 1.2624082918472879, 0.461102126148265 ], [ 0.08983663264231727, 0.08916547881108695, 0.11905858289547776 ], [ -0.23916399166416333, -0.23423878832505446, 0.2701898963179359 ], [ -0.19157593927924516, 0.22918537688338286, -0.7888531269360085 ], [ -0.11201838935920061, -0.003934491477483656, 0.22422844463650396 ] ]
[]
null
null
null
null
null
null
1.753366
0.648313
null
CO_2481766433581331297087430
2481766433581331297087430725956538863687673126210493284365894436160232785225001342487529973036370201925105480574143730490665877367948322391769870547967474
7729261547604398602044430326776784746763532745135143498313412713584489078680025033835354997361747692136435977902062137730645685860726515450650839082781376
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.037146806716919, -0.5831764340400696, 0.1586291491985321 ], [ -1.6107288599014282, -0.1647457629442215, -0.04745342582464218 ], [ -0.5717217922210693, -0.9763895869255066, -0.21152319014072418 ], [ 0.7333093881607056, -0.1808726191520691, -0.3919118344783783 ], [ 1.951859951019287, -0.7319092750549316, 0.34031495451927185 ], [ 3.15594744682312, -0.05090063065290451, -0.0745566263794899 ], [ 0.32137206196784973, 1.2338160276412964, 0.10662881284952164 ], [ -1.212523341178894, 1.2910418510437012, -0.050833553075790405 ], [ -3.183418035507202, -1.6799087524414062, 0.13484904170036316 ], [ -3.698044776916504, -0.1775093525648117, -0.6063448190689087 ], [ -3.4212284088134766, -0.21126689016819, 1.1194158792495728 ], [ -0.6398979425430298, -2.045121908187866, -0.2773371934890747 ], [ 1.0098795890808105, -0.1455923318862915, -1.4812120199203491 ], [ 2.081373453140259, -1.7932977676391602, 0.05352521687746048 ], [ 1.8362276554107666, -0.6765334010124207, 1.4313520193099976 ], [ 3.0957024097442627, 0.8197764754295349, 0.27936995029449463 ], [ 0.5648738741874695, 1.303726077079773, 1.1710445880889893 ], [ 0.8544105887413025, 2.0387463569641113, -0.43596410751342773 ], [ -1.5092575550079346, 1.7799850702285767, -0.9625847339630127 ], [ -1.6847248077392578, 1.8676155805587769, 0.7472337484359741 ] ]
[ false, false, false ]
C7H12O
C7H12O
A12B7C
[ "C", "H", "O" ]
[ 0.35, 0.6, 0.05 ]
[ 6, 6, 6, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_020__ix_6316" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5780/MD_4928407803315465414695780.json
null
{"cm5-atomic-charges": [-0.24287700653076172, -0.03141700103878975, -0.13100199401378632, -0.0929419994354248, -0.07156799733638763, -0.4911009967327118, -0.16764500737190247, -0.16917400062084198, 0.09388300031423569, 0.0926470011472702, 0.09293100237846375, 0.10562100261449814, 0.096560999751091, 0.10554999858140945, 0.09510800242424011, 0.34769299626350403, 0.08892899751663208, 0.09019699692726135, 0.09586299955844879, 0.09255699813365936, -0.00018699999782256782], "hirshfeld-atomic-charges": [-0.10084199905395508, -0.00989999994635582, -0.07414700090885162, -0.03397800028324127, 0.012137999758124352, -0.26782798767089844, -0.06400299817323685, -0.06420300155878067, 0.04394099861383438, 0.04066000133752823, 0.04203899949789047, 0.048406001180410385, 0.03897000104188919, 0.04414600133895874, 0.033810000866651535, 0.16516800224781036, 0.03191300109028816, 0.03720699995756149, 0.03861600160598755, 0.03770099952816963, -0.00018699999782256782], "hirshfeld-atomic-dipoles": [[0.011749999597668648, 0.0017500000540167093, -0.0029360000044107437], [-0.12037499994039536, 0.07737600058317184, 0.00800700020045042], [0.0990070030093193, -0.10273999720811844, -0.02343899942934513], [-0.0029720000457018614, -0.009046000428497791, 0.0011980000417679548], [0.05999600142240524, 0.03144200146198273, -0.010878999717533588], [-0.11523199826478958, 0.05752100050449371, 0.07992299646139145], [-0.008914000354707241, 0.011439000256359577, -0.011792999692261219], [-0.005382999777793884, 0.012292000465095043, -0.0036460000555962324], [-0.02542700059711933, -0.14951099455356598, -0.004676999989897013], [-0.09435699880123138, 0.05453699827194214, -0.10686200112104416], [-0.05462700128555298, 0.05003799870610237, 0.13179899752140045], [-0.008334999904036522, -0.15987500548362732, -0.012230999767780304], [0.030206000432372093, 0.002073999959975481, -0.1419599950313568], [0.015008999966084957, -0.1444389969110489, -0.04001399874687195], [-0.011734000407159328, 0.0017519999528303742, 0.14106500148773193], [0.00894199963659048, 0.18902599811553955, 0.07811799645423889], [0.026649000123143196, 0.014971000142395496, 0.14099599421024323], [0.069691002368927, 0.1091580018401146, -0.07556399703025818], [-0.04150699824094772, 0.07234299927949905, -0.12786099314689636], [-0.0620260015130043, 0.0825520008802414, 0.10642299801111221], [-0.2296389937400818, 0.2026599943637848, 0.125667005777359]], "hash": "4928407803315465414695780730463400111751414716509697398724064189280015220342081709724240273961531168987360548535309630888234109755106672950906275986950541", "id": "MD_4928407803315465414695780"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918714711329175807268738
4918714711329175807268738625309231719469457855548123174088860506241044007320570798267495632442366907264037411198854963547047607682598009913157402327730626
2025-04-16T21:23:51
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-18,690.332632
[ [ 0.015682519516893628, 0.418562910869673, -0.39486009895140817 ], [ -0.4088263937373965, 0.46605087274242046, 0.5596122751491843 ], [ 0.47481600885646624, -0.4290703238849017, -0.18423813517715554 ], [ -0.16651190146397477, 0.29944313831939434, -0.03415982171349265 ], [ 0.09695271452868813, -0.42013290892499283, -0.015353210137622619 ], [ 0.0053437688824388456, -0.029369627791341682, 0.22446537239907738 ], [ 0.016558408116966034, 0.017148849004798555, -0.04327345312233551 ], [ 0.4279407038090704, -0.14456278327832292, 0.38544350652495335 ], [ 0.05704280439833361, 0.04008604421590971, 0.3401488434156756 ], [ -0.06970580008518798, -0.3721005124471149, 0.01716270981110324 ], [ 0.05019380160682001, -0.06925806008676402, -0.1094426204071805 ], [ -0.1610834071952663, -0.027287921902673755, -0.06567101456295335 ], [ -0.07903291420404776, 0.013942399902670703, -0.05267155497025064 ], [ 0.0128776663302193, 0.13245958613456668, -0.6100767988464622 ], [ -0.2084283102146897, 0.11114579371036891, 0.06321053533431405 ], [ 0.15258906919941262, -0.01636456907279197, -0.10825193738943874 ], [ -0.2164087640833017, 0.009307130704079404, 0.027955467584348352 ] ]
[]
null
null
null
null
null
null
0.83517
0.360853
null
CO_7836257499492498155851108
7836257499492498155851108499869452025815771893186878238940687144178221501598068098349430466611852154541946168453014617316728556387806959660639422779622595
2124788820593370210744846300026974090134820111535252934821691794663013430952766609865853613708696812538218146825675703904841657402846256103124729563164874
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.678778886795044, -0.15210583806037903, 0.010446217842400074 ], [ -1.175954818725586, -0.1570693552494049, -0.011387410573661327 ], [ -0.5789192914962769, -1.2790096998214722, 0.010204955004155636 ], [ 1.1355093717575073, -1.3230535984039307, -0.0063614691607654095 ], [ 1.5018835067749023, 0.46833163499832153, -0.022796694189310074 ], [ 0.6688399314880371, 1.1650381088256836, 1.0744050741195679 ], [ -0.4720073640346527, 1.1916472911834717, 0.024216530844569206 ], [ 0.610507607460022, 1.1875914335250854, -1.0769288539886475 ], [ -3.0681915283203125, 0.3779607117176056, 0.8792299628257751 ], [ -3.0771701335906982, -1.1568084955215454, -0.010367176495492458 ], [ -3.0696098804473877, 0.40481147170066833, -0.8511294722557068 ], [ 2.5924642086029053, 0.5974004864692688, -0.03440096601843834 ], [ 1.0562005043029785, 2.1723885536193848, 1.2637616395950317 ], [ 0.5155208110809326, 0.6532313823699951, 2.049213409423828 ], [ -1.1768178939819336, 2.019294023513794, 0.04112381115555763 ], [ 0.35888954997062683, 0.6559236645698547, -1.9962916374206543 ], [ 1.026059627532959, 2.1771249771118164, -1.2985199689865112 ] ]
[ false, false, false ]
C6H9NS
C6H9NS
A9B6CD
[ "C", "H", "N", "S" ]
[ 0.35294117647058826, 0.5294117647058824, 0.058823529411764705, 0.058823529411764705 ]
[ 6, 6, 7, 16, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
17
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_017__ix_9013" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/4929/MD_1187495089432717615284929.json
null
{"cm5-atomic-charges": [-0.23584499955177307, 0.15245899558067322, -0.2745420038700104, -0.05110099911689758, -0.07813800126314163, -0.16651800274848938, -0.0883840024471283, -0.16811099648475647, 0.09923899918794632, 0.10870499908924103, 0.09689000248908997, 0.10789100080728531, 0.09887800365686417, 0.09789100289344788, 0.10032200068235397, 0.0994729995727539, 0.10083100199699402, -5.900000178371556e-05], "hirshfeld-atomic-charges": [-0.09676399827003479, 0.0810910016298294, -0.21517300605773926, 0.023831000551581383, -0.03302999958395958, -0.07017400115728378, -0.03282799944281578, -0.06937599927186966, 0.04630900174379349, 0.051582999527454376, 0.04483500123023987, 0.05110799893736839, 0.0438539981842041, 0.04427700117230415, 0.04185900092124939, 0.042389001697301865, 0.046149998903274536, -5.900000178371556e-05], "hirshfeld-atomic-dipoles": [[0.005245000123977661, -0.011357000097632408, 0.004474000073969364], [-0.0446150004863739, 0.08015500009059906, -0.012114999815821648], [0.1187169998884201, 0.11441799998283386, 0.0020630001090466976], [-0.07417400181293488, 0.11181700229644775, 0.0025480000767856836], [0.04963500052690506, 0.0016129999421536922, -0.0045010000467300415], [-0.0015279999934136868, 0.023977000266313553, 0.04879499971866608], [-0.056141000241041183, 0.02187200076878071, 0.0043830000795423985], [-0.0013210000470280647, 0.0302520003169775, -0.04954199865460396], [-0.05985900014638901, 0.07320500165224075, 0.12271600216627121], [-0.06876499950885773, -0.14508900046348572, -0.00305499997921288], [-0.05723400041460991, 0.07551299780607224, -0.11847899854183197], [0.16409799456596375, 0.029113000258803368, -0.0007520000217482448], [0.05675100162625313, 0.1407800018787384, 0.03265099972486496], [-0.02020600065588951, -0.05085200071334839, 0.14473600685596466], [-0.09521199762821198, 0.12052600085735321, 0.0015869999770075083], [-0.038318000733852386, -0.0572660006582737, -0.1399870067834854], [0.062157999724149704, 0.1389079988002777, -0.03707899898290634], [-0.060770999640226364, 0.6975839734077454, -0.0015559999737888575]], "hash": "11874950894327176152849293652538005132514482394544936162116759655972811118244239712659261929970966077716342131293847168396298898173354838816163211864351955", "id": "MD_1187495089432717615284929"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918722732919791624934757
4918722732919791624934757872269266094794042129760416189236125902049825276274391492966289856184921167619699555255773104017193628044089135174997728076496912
2025-04-17T18:48:22
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-23,911.699634
[ [ 0.79406345962122, 2.324655022453193, -0.3504756905620054 ], [ 0.19933112297120567, 0.40420816504670476, -0.8460954217734306 ], [ -1.1347591451869448, -2.425007374140708, 0.48740615096695333 ], [ 0.8582093768415864, 0.6472800582802453, -0.7161449155966373 ], [ 1.1736412490489487, -0.2753334006247212, 0.011367987570534033 ], [ 1.1960178331705518, 1.3100068233882467, 0.5720073807786825 ], [ -2.633354993586756, -0.22606621237193406, -0.6633594172274669 ], [ 0.9687075789827051, -0.6715643303102315, 1.2384405993028151 ], [ 1.407349591871979, 0.18278584072577966, 1.2125441338249874 ], [ -0.6207492680727981, 0.016971496891583858, 0.06178934256190045 ], [ 0.021325581474743522, -1.7331440442607797, -1.8466489912369353 ], [ -0.11591666074890317, 0.35812889571972745, 0.602189225526554 ], [ 0.3886388254835658, -1.0604715336957817, 2.1170319979999253 ], [ -0.11778170976964827, 0.8734451320493125, -0.5543531833437256 ], [ -0.9393903723141448, 0.13643630547475016, -0.1228014029111697 ], [ -0.6030263415660582, -0.2223560335968234, 0.7508263857697343 ], [ -1.187580275220911, -0.5594450141337832, -0.542041454796147 ], [ 0.4526351708080387, 0.519910288200778, -0.33505957222600513 ], [ -0.10736096837149102, 0.3995600827990217, -1.0766230683054068 ] ]
[]
null
null
null
null
null
null
2.725016
1.548259
null
CO_2205513909582694784632167
220551390958269478463216765292844630259670392728777807838493258827777738586154984022897467204466228921424612524545896611382949672577762023159370477439300
11621688481841070265323728541068233806346099632284393263187820217345015181192711322479216699775313511423700114653028084427369377090515224165307461648942340
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.5555241107940674, -0.17421936988830566, 0.3555600643157959 ], [ -2.08732008934021, -0.5535609722137451, 0.6464876532554626 ], [ -0.9735699892044067, 0.021448183804750443, 0.10862141847610474 ], [ -0.8426654934883118, 1.1281038522720337, -0.8680581450462341 ], [ 0.06670932471752167, 2.0632541179656982, -0.2950041890144348 ], [ 1.363845944404602, 1.4363746643066406, -0.4170120060443878 ], [ 1.5301471948623657, 0.39778822660446167, 0.512398362159729 ], [ 2.5552597045898438, 0.29206985235214233, 1.2131147384643555 ], [ 0.346610426902771, -0.6141284108161926, 0.4540349543094635 ], [ 0.9664338827133179, -1.840717077255249, -0.7513860464096069 ], [ -3.8792011737823486, 0.5365343689918518, 1.2472128868103027 ], [ -4.151054859161377, -1.0865283012390137, 0.20156089961528778 ], [ -3.6736643314361572, 0.43484628200531006, -0.6526889801025391 ], [ -1.9441466331481934, -1.4225199222564697, 1.3406481742858887 ], [ -1.7239912748336792, 1.7163422107696533, -1.0152989625930786 ], [ -0.3998648524284363, 0.8466467261314392, -1.8624516725540161 ], [ 2.091010093688965, 2.1541106700897217, -0.16494546830654144 ], [ 2.467426061630249, -0.5840530395507812, 1.7613872289657593 ], [ 0.3106291890144348, -1.1409236192703247, 1.4511871337890625 ] ]
[ false, false, false ]
C6H9ClN2O
C6ClH9N2O
A9B6C2DE
[ "C", "Cl", "H", "N", "O" ]
[ 0.3157894736842105, 0.05263157894736842, 0.47368421052631576, 0.10526315789473684, 0.05263157894736842 ]
[ 6, 6, 6, 6, 8, 7, 6, 7, 6, 17, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_019__ix_8351" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7332/MD_1363949980143127916097332.json
null
{"cm5-atomic-charges": [-0.22157900035381317, -0.08942200243473053, -0.04172699898481369, -0.04964900016784668, -0.17272600531578064, -0.38052698969841003, 0.25991401076316833, -0.5554260015487671, 0.00039400000241585076, -0.1422480046749115, 0.09730199724435806, 0.10133899748325348, 0.08922799676656723, 0.1065950021147728, 0.12329400330781937, 0.11814899742603302, 0.3375310003757477, 0.30336299538612366, 0.11637599766254425, 0.00017899999511428177], "hirshfeld-atomic-charges": [-0.09627199918031693, -0.03445899859070778, -0.03210899978876114, 0.016596000641584396, -0.13568399846553802, -0.10179200023412704, 0.11604499816894531, -0.27643001079559326, 0.03762400150299072, -0.13492299616336823, 0.05596200004220009, 0.05130799859762192, 0.047561001032590866, 0.05456800013780594, 0.05348299816250801, 0.05140399932861328, 0.14788199961185455, 0.12139099836349487, 0.05802299827337265, 0.00017899999511428177], "hirshfeld-atomic-dipoles": [[0.0012870000209659338, -0.02062400057911873, 0.005698000080883503], [-0.10362999886274338, -0.04300700128078461, 0.04966399818658829], [0.06487800180912018, 0.06132800132036209, -0.044916000217199326], [0.0024049999192357063, 0.03242800012230873, 0.0025919999461621046], [0.03643200173974037, -0.12104199826717377, -0.054861001670360565], [-0.0593780018389225, 0.07947000116109848, 0.146029993891716], [-0.0707160010933876, 0.02070000022649765, -0.04052000120282173], [-0.09517800062894821, -0.15046299993991852, 0.02435700036585331], [0.008050999604165554, -0.01765199936926365, -0.02844499982893467], [0.016276000067591667, 0.009271999821066856, -0.0022150001022964716], [-0.03191300109028816, 0.09500399976968765, 0.11561600118875504], [-0.08404599875211716, -0.14026500284671783, -0.03175999969244003], [-0.023700999096035957, 0.06677699834108353, -0.12626700103282928], [0.006771000102162361, -0.12236600369215012, 0.0972369983792305], [-0.12403099983930588, 0.0950549989938736, -0.03110099956393242], [0.03104100003838539, -0.022205999121069908, -0.1409830003976822], [0.13906100392341614, 0.14618700742721558, 0.03696199879050255], [-0.00355600006878376, -0.1565289944410324, 0.11498600244522095], [-0.0014570000348612666, -0.06703799962997437, 0.14224599301815033], [-0.29140400886535645, -0.25497400760650635, 0.2343209981918335]], "hash": "1363949980143127916097332227901260414761006521182790509767911534687090773366686729827259294698789037595309589449324987464194389804572924713411995694605102", "id": "MD_1363949980143127916097332"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918600968608740626580607
4918600968608740626580607906743686539034879532428705079547634484711517601506371904286708632253852602165959595216579032641141063608802043138994828825181204
2025-04-16T20:10:30
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-20,262.517866
[ [ 0.04254265553356787, 0.8120678914853955, 0.33091562988428774 ], [ 0.16575033164976002, 0.8930651532667937, -1.1464979287290404 ], [ -0.08721987840587937, -0.7406556489044454, 0.744290686935516 ], [ -0.04776573236773691, -0.9839348190841927, -0.21230416609407068 ], [ 0.33102171391617696, -0.009593449567441176, 0.3155432528380726 ], [ 0.21037487363786472, 0.8551799250565799, -0.2255351333054576 ], [ -0.5116638639751002, -0.6461515532778499, -0.027039178163065388 ], [ 0.3656263453925018, -0.6023354522021394, 0.14146768154477157 ], [ -0.1549394032480236, -0.8550183407786713, 0.1648437769462863 ], [ -0.22250177876342514, -0.036084070996658495, -0.33825727338695816 ], [ 0.20303998393225556, -0.021072459804769923, -0.4564678302630635 ], [ -0.29363195845022166, -0.9453125273327783, 0.20250237915192068 ], [ -0.6452354190798578, 0.24365811774994312, 1.05401049409662 ], [ 0.8849743831557513, -0.20511459073123572, -0.09908221968745808 ], [ 0.4787259631746688, 0.42245783703906753, 0.033609247868819636 ], [ -0.12678087192107604, 0.0005757482806981063, 0.12816171297352413 ], [ 0.5384879184962172, 0.13871913956661558, -0.08086416889690844 ], [ -0.8424191260252276, 0.5054379528154672, -0.19361801887924543 ], [ -0.2485767827039045, -0.23260708109208286, -0.25806370078456203 ], [ 0.10727150907082954, 0.49220218318553205, 0.17616189903464832 ], [ -0.1451271244785439, -0.1251507359279461, -0.10359281844899705 ], [ -0.16190368309162897, 0.44025851457539084, 0.4510444171812623 ], [ 0.15994998573272132, 0.5994084351177771, -0.6012287418169024 ] ]
[]
null
null
null
null
null
null
1.462702
0.754906
null
CO_5307470760097530291548560
5307470760097530291548560933609784201831596474973478379710794229845269909483635671959022564245882847527397289725361903778697676560456799744571677621092624
350260334235814908004154102622496682400194482514404553438135510698444949310555505456467294164394722751126963443486005210016485840067780368649854302717333
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.8004568815231323, 2.0036511421203613, 0.5656359791755676 ], [ 1.0823726654052734, 1.3856638669967651, -0.6429387331008911 ], [ 0.7579914331436157, -0.01267449650913477, -0.5744949579238892 ], [ 1.8744332790374756, -0.9383500218391418, -0.5289103984832764 ], [ 2.1911704540252686, -1.5406290292739868, 0.8534039258956909 ], [ -0.4912249743938446, -0.510779619216919, -0.2513452470302582 ], [ -0.8614843487739563, -1.7209268808364868, -0.21111106872558594 ], [ -1.7207109928131104, 0.7808841466903687, 0.10688970237970352 ], [ -3.1604902744293213, -0.2717379331588745, 0.28268715739250183 ], [ 2.734516143798828, 1.5001583099365234, 0.8681129217147827 ], [ 1.1426880359649658, 2.0129759311676025, 1.46077561378479 ], [ 2.0710527896881104, 3.073085308074951, 0.3299521803855896 ], [ 1.7116308212280273, 1.4933292865753174, -1.5869743824005127 ], [ 0.12407013773918152, 1.9354602098464966, -0.8088590502738953 ], [ 2.7309906482696533, -0.44117486476898193, -0.9587024450302124 ], [ 1.689773678779602, -1.7587721347808838, -1.2422435283660889 ], [ 1.2831106185913086, -2.0346288681030273, 1.2548285722732544 ], [ 3.0425148010253906, -2.2750978469848633, 0.8188697099685669 ], [ 2.5023772716522217, -0.7546717524528503, 1.5694350004196167 ], [ -0.19530469179153442, -2.42956805229187, -0.5260056853294373 ], [ -4.005318641662598, 0.4174990952014923, 0.34802576899528503 ], [ -3.2221786975860596, -0.941089391708374, -0.5990013480186462 ], [ -3.134406566619873, -0.9233523607254028, 1.1895973682403564 ] ]
[ false, false, false ]
C6H14N2S
C6H14N2S
A14B6C2D
[ "C", "H", "N", "S" ]
[ 0.2608695652173913, 0.6086956521739131, 0.08695652173913043, 0.043478260869565216 ]
[ 6, 6, 7, 6, 6, 6, 7, 16, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
23
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_023__ix_1461" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/3285/MD_7298711556469861356673285.json
null
{"cm5-atomic-charges": [-0.2472359985113144, -0.04343799874186516, -0.36152899265289307, -0.05124799907207489, -0.24730299413204193, 0.2527480125427246, -0.5927039980888367, -0.06499999761581421, -0.22336600720882416, 0.08810599893331528, 0.09037099778652191, 0.09072999656200409, 0.10115300118923187, 0.10861799865961075, 0.11336699873209, 0.10385999828577042, 0.09555699676275253, 0.09027399867773056, 0.08730000257492065, 0.3025819957256317, 0.10068199783563614, 0.10489200055599213, 0.10156700015068054, -1.700000029813964e-05], "hirshfeld-atomic-charges": [-0.10879000276327133, -0.0038670001085847616, -0.10926999896764755, -0.0022189998999238014, -0.10921400040388107, 0.11705099791288376, -0.3118419945240021, -0.034109000116586685, -0.0996050015091896, 0.03640599921345711, 0.03945799916982651, 0.04356300085783005, 0.04050799831748009, 0.04025999829173088, 0.04506399855017662, 0.03787200152873993, 0.04009599983692169, 0.043063998222351074, 0.03578700125217438, 0.11320800334215164, 0.047221001237630844, 0.04919600114226341, 0.050144001841545105, -1.700000029813964e-05], "hirshfeld-atomic-dipoles": [[0.000750000006519258, -0.0012760000536218286, -0.011607999913394451], [0.011036000214517117, -0.027645999565720558, 0.015553000383079052], [0.024240000173449516, -0.00013899999612476677, 0.03456500172615051], [-0.026846999302506447, 0.026172999292612076, 0.011281999759376049], [0.004844999872148037, -0.005005999933928251, -0.014151000417768955], [0.038839999586343765, 0.07506600022315979, -0.003728999989107251], [0.17125099897384644, -0.013009999878704548, -0.06025499850511551], [-0.046532001346349716, -0.1424420028924942, -0.015696000307798386], [-0.015026000328361988, 0.0005039999959990382, 0.006978000048547983], [0.12830600142478943, -0.05492499843239784, 0.04634299874305725], [-0.07465200126171112, 0.008926999755203724, 0.12603500485420227], [0.035638999193906784, 0.1424420028924942, -0.03231799975037575], [0.07543899863958359, 0.012811999768018723, -0.11679700016975403], [-0.08359500020742416, 0.08462200313806534, -0.02814600057899952], [0.12298599630594254, 0.056634001433849335, -0.06498199701309204], [-0.014043999835848808, -0.10508199781179428, -0.09499700367450714], [-0.10746199637651443, -0.07159599661827087, 0.061774998903274536], [0.11643099784851074, -0.09599599987268448, -0.0023419999051839113], [0.04656599834561348, 0.09343700110912323, 0.10067299753427505], [0.10182499885559082, -0.15101100504398346, -0.06056800112128258], [-0.1328520029783249, 0.09646899998188019, 0.013407000340521336], [-0.03559400141239166, -0.09254200011491776, -0.1251399964094162], [-0.018012000247836113, -0.09493499994277954, 0.1317729949951172], [0.32354000210762024, -0.25852200388908386, -0.08234400302171707]], "hash": "7298711556469861356673285268928160632184371405052647152301818611438323080512018024236926714326924465628949284877167478879424900840486632674382670250598758", "id": "MD_7298711556469861356673285"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4918690116402165875332086
4918690116402165875332086522865798524870235141828931392387662496626510704494893720775363645514541407980068471003252556558669632880197305645289816525633424
2025-04-16T21:30:02
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-14,014.008527
[ [ 1.886082853709138, -0.5719023104499169, 4.2930035339771875 ], [ -4.785407798880417, 1.8115351259964485, 0.6458075024376856 ], [ 3.235584057646069, -0.04920926779056005, -1.6692910872431461 ], [ 4.302007245121382, -1.8553159502034562, 1.7167885525826776 ], [ -2.076634712079012, -0.5394575762191378, -0.8306038585824531 ], [ 1.6183687245300749, 0.021188148673755652, -0.5459023458831652 ], [ -4.025885056753577, 4.644896381506046, 0.6748360064566324 ], [ 3.851096687437597, -1.0702815443045224, 0.6948161457087877 ], [ 1.68768969756695, -1.4411647006704547, 0.6533766209213014 ], [ -0.8927092421000827, 2.44277475152942, 0.3252401341782146 ], [ 0.04838698032706139, -0.3494861135727053, -1.3881038298477468 ], [ 0.2448851800385346, 0.3058709537986789, -0.09450006615667896 ], [ 0.379754300484133, -0.5659400127875872, -3.3193670262963937 ], [ 1.4546035657212117, -1.2067258833765273, -1.280875124391313 ], [ -1.6409417643170399, 1.675551210883202, 2.011961871974976 ], [ -1.1032438246650773, -2.081490350041261, -0.18812372260652352 ], [ 0.7913866751529289, -1.4735002083896613, 0.6213985956086474 ], [ -0.6562495062588612, 2.954201155547807, -0.07871943918435027 ], [ -0.9613570148925467, -0.21135910334318758, -2.1910481397945762 ], [ -3.357417386745449, -2.440184334567263, -0.050694159133005554 ] ]
[]
null
null
null
null
null
null
6.183706
3.101036
null
CO_8978627296608883731883950
8978627296608883731883950517474776827032785951363047180424746332558628628856697373217953889949820119136017596569212739110203742261772713407940796979295020
5032928424461360573148801620885234119582706326050853564949226609845769016053952150678307652583825768962262727441365631867327283020171162501735504233311434
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.7743396759033203, -0.8756879568099976, -0.6329519152641296 ], [ -2.734370470046997, -0.7232815623283386, 0.2626814842224121 ], [ -1.4071483612060547, -0.2636949121952057, -0.11603574454784393 ], [ -1.6540204286575317, 1.2101473808288574, -0.41104385256767273 ], [ -0.37565991282463074, 1.9575837850570679, -0.11796107143163681 ], [ 0.7072981595993042, 1.3726515769958496, 0.2078830748796463 ], [ 0.9768194556236267, -0.1808890849351883, 0.7093044519424438 ], [ 1.846747636795044, -1.1306477785110474, -0.04206673055887222 ], [ 3.246180295944214, -0.45052382349967957, -0.3919495642185211 ], [ 4.486886024475098, -0.2869976758956909, -0.49579817056655884 ], [ -0.4517489969730377, -0.5092251300811768, 0.9823103547096252 ], [ -4.803441524505615, -1.0066237449645996, -0.2913358211517334 ], [ -3.5275752544403076, -1.1568623781204224, -1.5762470960617065 ], [ -3.1497695446014404, -0.29454201459884644, 1.2622878551483154 ], [ -0.8940412998199463, -0.8238194584846497, -1.08449125289917 ], [ 1.5081350803375244, 2.2166337966918945, 0.3525601327419281 ], [ 1.2735730409622192, 0.2536659240722656, 1.664024829864502 ], [ 2.087880849838257, -2.239816665649414, 0.3771125376224518 ], [ 1.3621091842651367, -1.38133704662323, -0.9257313013076782 ], [ 5.530466079711914, 0.35666412115097046, -0.5289854407310486 ] ]
[ false, false, false ]
C8H9NO2
C8H9NO2
A9B8C2D
[ "C", "H", "N", "O" ]
[ 0.4, 0.45, 0.05, 0.1 ]
[ 6, 6, 6, 8, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
20
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_020__ix_8380" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1398/MD_8822149014454351375811398.json
null
{"cm5-atomic-charges": [-0.17806799709796906, -0.10773000121116638, 0.1183829978108406, -0.1371150016784668, -0.27379199862480164, 0.06786999851465225, 0.03240099921822548, -0.11463099718093872, -0.0735900029540062, -0.1667180061340332, -0.2660999894142151, 0.11471399664878845, 0.10713600367307663, 0.11363700032234192, 0.09934499859809875, 0.1346839964389801, 0.13023200631141663, 0.12384600192308426, 0.11213099956512451, 0.16330499947071075, -6.0999998822808266e-05], "hirshfeld-atomic-charges": [-0.06889700144529343, -0.06217699870467186, 0.11607100069522858, -0.12862500548362732, -0.13207000494003296, 0.021602999418973923, 0.06766699999570847, -0.022993000224232674, -0.06526900082826614, -0.1321299970149994, -0.19780699908733368, 0.06352999806404114, 0.04359100013971329, 0.06223699823021889, 0.04378800094127655, 0.07539500296115875, 0.058809999376535416, 0.08256399631500244, 0.04721999913454056, 0.1274310052394867, -6.0999998822808266e-05], "hirshfeld-atomic-dipoles": [[-0.11861900240182877, 0.00684700021520257, -0.09799700230360031], [0.09213999658823013, -0.03569699823856354, 0.060502998530864716], [0.03650100156664848, 0.05963899940252304, 0.04215899854898453], [0.10146000236272812, -0.040143001824617386, 0.04133399948477745], [-0.09432099759578705, -0.18975499272346497, -0.0005929999751970172], [0.07076399773359299, -0.05176699906587601, 0.03839299827814102], [-0.02762399986386299, -0.06810399889945984, -0.007114999927580357], [0.014161000028252602, -0.0044109998270869255, 0.017316000536084175], [-0.28240400552749634, -0.06139900162816048, 0.01747800037264824], [0.25556400418281555, 0.053390998393297195, -0.027627000585198402], [0.04833399876952171, 0.056439999490976334, -0.10776299983263016], [-0.15945200622081757, -0.022888999432325363, 0.0484360009431839], [0.03310399875044823, -0.05011200159788132, -0.1574839949607849], [-0.0726109966635704, 0.061893999576568604, 0.12974099814891815], [0.044856999069452286, -0.07147999852895737, -0.10078100115060806], [0.09768900275230408, 0.12348300218582153, 0.022405000403523445], [0.047745998948812485, 0.07188200205564499, 0.14506399631500244], [0.025939999148249626, -0.15352599322795868, 0.035319000482559204], [-0.0690850019454956, -0.05473800003528595, -0.138933002948761], [0.1597670018672943, 0.10778799653053284, -0.0021800000686198473], [0.2039099931716919, -0.26265498995780945, -0.04232599958777428]], "hash": "8822149014454351375811398539307209822793431723898261905178796681499462617593363129313689270520663116823484385728689944488037631450669524687632335865047015", "id": "MD_8822149014454351375811398"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923987201818635212162819
492398720181863521216281905154331175098198322844615289593184187209812347572855910123126126218006711804415402622515158177021722481950959645656114595471123
2025-04-16T15:42:51
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-13,991.014741
[ [ 0.9376941428773534, -3.4122950163063495, 1.0098067529464283 ], [ -4.894171656347296, 3.535605919078751, -0.5064885040476543 ], [ -1.7402517250825134, 4.294795761099787, -3.1175452220791087 ], [ -0.5209060487791323, -0.7394888259239764, -1.3520355631163503 ], [ 2.7747661738536733, -0.3118137376758785, 3.079944945816951 ], [ 0.11991209558300689, -3.6351162889517687, -0.1782265968855949 ], [ 2.7177437512237694, -1.6460684664945509, -2.338682240796912 ], [ 3.4815589178573636, -0.8195297094933738, 3.4644532858677657 ], [ -3.8856505830725836, 3.272564353077807, -1.6219510499987162 ], [ 5.3273509244735715, -1.4398837854034197, -0.6165906016932097 ], [ -7.5618692898380715, 1.1297452681670952, -0.28483628452957616 ], [ 1.6041435299663083, -1.754208389688827, 1.9032014610987182 ], [ 2.7293289587426335, 2.548400386866125, 2.7664710411929048 ], [ 0.16149007954589367, -0.2028513211096566, -4.5568526158864255 ], [ -2.445898376334613, -1.865032497384197, 2.164384909274025 ], [ 2.0117181777440525, -0.16544871695660918, -0.028563160432216364 ], [ 1.3440955306597935, -0.6605700103421391, 1.6034731680906433 ], [ -1.262524056744008, 1.3069979497766502, -0.00013108119361073775 ], [ -0.08121205913765359, -0.4388821591592648, 0.863750886337292 ], [ 0.5351536461819315, 1.9293357413293526, -0.773489239653454 ], [ -0.10974887279212203, -3.1304478381774588, 0.701000951206757 ], [ -0.24917932784059776, 1.435947069322753, -1.3325358684596456 ], [ 1.579280737563659, -1.4826066076602815, -4.5602428446131364 ], [ -0.8518087539485936, 3.7739855072658397, -0.4174774629074544 ], [ -1.7210161000895174, -1.5231338503216454, 4.1291607255090526 ] ]
[]
null
null
null
null
null
null
7.651099
3.849095
null
CO_8545906460695672496266558
854590646069567249626655862371837138616960049551729120422770906074630470094498190653975950288043245063494512553456905929782323310572766299718710162028252
9098870485674794922200219363621755754344787378273059494248861455595413735063891640371394499981180053298271497512397218216790754691868204615731715434664145
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.6007063388824463, 2.7649638652801514, -0.010222132317721844 ], [ -1.7462270259857178, 1.50007164478302, 0.4221901297569275 ], [ -2.001465082168579, 0.2572328746318817, -0.2459554821252823 ], [ -3.232351541519165, -0.5633416771888733, 0.09270648658275604 ], [ -2.7224245071411133, -1.9222443103790283, -0.23051007091999054 ], [ -1.3061919212341309, -1.7803343534469604, 0.096849225461483 ], [ -0.8906371593475342, -0.5844317674636841, 0.03889687359333038 ], [ 0.5701693892478943, -0.17560940980911255, -0.29647892713546753 ], [ 1.8248518705368042, -0.8722723126411438, 0.2522643804550171 ], [ 3.1211907863616943, -0.19375622272491455, 0.06974110752344131 ], [ 4.423525810241699, -0.09704573452472687, -0.061908621340990067 ], [ 5.727930068969727, 0.5609256625175476, -0.09969490766525269 ], [ -3.7533631324768066, 2.0094728469848633, -1.0071457624435425 ], [ -2.883903980255127, 3.183319568634033, 1.6853046417236328 ], [ -1.4173212051391602, 3.8830997943878174, -1.1158156394958496 ], [ -0.8423992395401001, 1.8685131072998047, 0.4073334336280823 ], [ -2.232025623321533, 0.5092545747756958, -1.3978573083877563 ], [ -3.920077085494995, -0.5363255739212036, -0.7283801436424255 ], [ -3.6865029335021973, -0.3005259931087494, 1.0339469909667969 ], [ -3.07585072517395, -2.7714669704437256, 0.3189283609390259 ], [ 0.6918017268180847, 0.9583970904350281, -0.6963433623313904 ], [ 1.8002338409423828, -1.812759280204773, 0.9075069427490234 ], [ 5.534056663513184, 1.2337946891784668, 1.2603821754455566 ], [ 6.387909412384033, -0.5175029635429382, 0.10107684135437012 ], [ 6.166301250457764, 1.1302862167358398, -1.2247350215911865 ] ]
[ false, false, false ]
C9H13N3
C9H13N3
A13B9C3
[ "C", "H", "N" ]
[ 0.36, 0.52, 0.12 ]
[ 6, 7, 6, 6, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
25
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_025__ix_3080" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1319/MD_1595364216163758466621319.json
null
{"cm5-atomic-charges": [-0.02418299950659275, -0.5583710074424744, 0.041145000606775284, -0.06479799747467041, -0.38027000427246094, -0.29496899247169495, 0.13720600306987762, -0.07613100111484528, -0.06396500021219254, -0.09650199860334396, -0.0910089984536171, -0.15703600645065308, 0.06748399883508682, 0.07820100337266922, -0.014050999656319618, 0.31490999460220337, 0.08822199702262878, 0.11260099709033966, 0.11243200302124023, 0.31835800409317017, 0.10837700217962265, 0.12992699444293976, 0.09911099821329117, 0.09318400174379349, 0.12016899883747101, 4.199999966658652e-05], "hirshfeld-atomic-charges": [-0.03392599895596504, -0.21652700006961823, 0.014736000448465347, -0.020764000713825226, -0.12484399974346161, -0.16342799365520477, 0.04116300120949745, -0.04278299957513809, -0.020938999950885773, -0.09241700172424316, -0.08095099776983261, -0.08502300083637238, 0.050599999725818634, 0.06315500289201736, -0.02148899994790554, 0.10323499888181686, 0.028099000453948975, 0.036006998270750046, 0.04711800068616867, 0.14285899698734283, 0.06393299996852875, 0.08229199796915054, 0.07940100133419037, 0.05827999860048294, 0.09225299954414368, 4.199999966658652e-05], "hirshfeld-atomic-dipoles": [[0.05985099822282791, -0.13205599784851074, 0.0367560014128685], [0.07375200092792511, -0.02401600033044815, -0.13239599764347076], [-0.013055999763309956, 0.006128999870270491, 0.030764000490307808], [-0.00597700010985136, -0.03707199916243553, 0.05568699911236763], [-0.0028019999153912067, 0.01923299953341484, 0.16019600629806519], [-0.16644799709320068, 0.11456000059843063, -0.026271000504493713], [0.04990300163626671, 0.07470700144767761, 0.04542100057005882], [-0.08559499680995941, 0.01368900015950203, -0.035666000097990036], [0.06407099962234497, -0.08034799993038177, 0.03238999843597412], [-0.20118099451065063, -0.0303530003875494, 0.028029000386595726], [0.20047199726104736, 0.0046339998953044415, -0.02223699912428856], [-0.024987999349832535, 0.010394999757409096, -0.06022899970412254], [-0.06297799944877625, -0.07971800118684769, -0.0660649985074997], [0.004391000140458345, -0.0050119999796152115, 0.12786899507045746], [0.07764499634504318, 0.03512899950146675, -0.05623900145292282], [0.1760450005531311, 0.07678099721670151, 0.01514500007033348], [-0.026856999844312668, 0.0051449998281896114, -0.10689599812030792], [-0.09737999737262726, -0.018247999250888824, -0.11513900011777878], [-0.0737370029091835, 0.03583599999547005, 0.1289750039577484], [-0.07557900249958038, -0.16287299990653992, 0.09674900025129318], [0.012300999835133553, 0.1466519981622696, -0.046900998800992966], [0.00854399986565113, -0.1418430060148239, 0.10586600005626678], [-0.05110799893736839, 0.03661999851465225, 0.1255979984998703], [0.054048001766204834, -0.14146900177001953, 0.012798000127077103], [0.05516500025987625, 0.05599600076675415, -0.14250700175762177], [-0.05149799957871437, -0.21750199794769287, 0.19169999659061432]], "hash": "1595364216163758466621319947201817922918305748111307348583650897784750875617816407157354019758419915323927612415509470741561809227859952448144808256897620", "id": "MD_1595364216163758466621319"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923986265258295502969686
4923986265258295502969686090571769367522806496741350864943025533661943771663463125018224652010976928989828866900015159409301750782606244195244288438893982
2025-04-16T16:29:44
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-16,216.288744
[ [ -0.5449196113899497, 0.2311313574272618, 0.0666150002542676 ], [ 4.920314248943544, 2.2793355996451203, 0.13471034919385788 ], [ -2.8131200370179474, 0.7742940692484701, 0.76964289520626 ], [ 1.315393540416972, 1.7151806166879555, -0.9641301011575838 ], [ 5.607128120823983, 3.17572346901059, -1.6024305744279768 ], [ -6.1878174126902605, 0.2381535830756724, -0.5580940012957484 ], [ -0.546362009564581, -3.9765452873571365, 1.3304796730436486 ], [ 1.3289035674270087, 3.7877447025036677, -4.710699095111694 ], [ -2.3780066233317614, 0.4143449175147735, -0.010888257319003482 ], [ 0.01766213124581055, 0.058617908983138796, -2.566577503057413 ], [ -0.9842233189931815, 1.1779057967198014, -1.3579229481178428 ], [ 2.92859886671646, 1.2742545279204898, 2.4614946043731063 ], [ 2.4188201357552424, -3.4227669750548286, -3.2290819630703997 ], [ -2.542587813155157, 1.4728106875249596, 4.0366307153454395 ], [ -3.306378650913784, -1.695687713842179, -3.3311361195618865 ], [ 4.825050078714841, -1.7413361846841864, 0.35267063659305103 ], [ -1.6248844027276013, -1.5892310446847118, -0.6930866161243846 ], [ -0.6057101712710585, -2.51507408571387, 1.3042755486677953 ], [ 0.5268604395570976, -1.342128743859302, 0.35411850876455 ], [ 0.232614633180354, -0.6296774583342818, 3.2960388790526274 ], [ -0.14825765513626654, 0.42293080557398116, 0.0009880842520538446 ], [ 0.3688513405100589, -0.9932620028951422, 0.960281577248674 ], [ 1.503320921399735, 0.04249295240228676, 2.210817175371233 ], [ -1.1712014683709653, 0.10134510917036584, 0.39548431199236933 ], [ 0.8605516392790754, 1.1415584575184663, 0.7888928134132991 ], [ 0.8928558235717615, 1.5717481123924943, -3.0693515454342593 ], [ -1.272938944006626, 0.5061250914778285, 0.46941981370353486 ], [ -1.940665090179809, -3.910745817601484, -0.8367036143883487 ], [ -0.3626582733316319, 0.6883089319323438, 0.3985696695046446 ], [ -1.3171938771645617, 0.7424486869895447, 3.5989720958564115 ] ]
[]
null
null
null
null
null
null
6.640248
3.264615
null
CO_2248860573105075444085337
2248860573105075444085337460136265111489055729797502490486054126587439045381565937499646313381024486475623879075636909327280452732915263579382493841930712
1653815384442809217562788772958540648006430443727371355231653866221983216787906468017620716552588728813836961324951064836639804826538529696798536119954303
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 4.590366363525391, 1.445098638534546, -0.8188006281852722 ], [ 4.234381198883057, 0.23160171508789062, 0.04308287799358368 ], [ 3.177236318588257, -0.5947579741477966, 0.2936651110649109 ], [ 3.133962631225586, -1.6955883502960205, 0.8631869554519653 ], [ 1.8903191089630127, 0.1691814810037613, 0.003993386402726173 ], [ 0.8440434336662292, -0.5337907075881958, -0.03401442989706993 ], [ -0.3935026228427887, 0.04469353333115578, -0.33642134070396423 ], [ -1.4605053663253784, -1.1193467378616333, -0.1802527904510498 ], [ -2.708878993988037, -0.40955328941345215, -0.6577386260032654 ], [ -3.889777660369873, -1.4992282390594482, -0.752036452293396 ], [ -3.0874009132385254, 0.8492103815078735, 0.29493704438209534 ], [ -2.7674272060394287, 0.9221478700637817, 1.787764072418213 ], [ -3.4727730751037598, 1.9910588264465332, -0.3695780038833618 ], [ 5.345284938812256, 1.0233601331710815, -2.1443746089935303 ], [ 5.517418384552002, 2.1028940677642822, 0.023660656064748764 ], [ 3.170473337173462, 2.188767433166504, -1.0669896602630615 ], [ 5.088586330413818, 0.24232155084609985, 0.6618151664733887 ], [ 1.9702517986297607, 1.2705810070037842, -0.4172248840332031 ], [ 0.758611798286438, -1.5528993606567383, 0.21334415674209595 ], [ -1.6110832691192627, -1.501882553100586, 0.7529407739639282 ], [ -1.1387856006622314, -1.945224404335022, -0.8395083546638489 ], [ -2.6040310859680176, 0.0998489186167717, -1.6615592241287231 ], [ -4.855876922607422, -1.1571053266525269, -1.3311089277267456 ], [ -3.939262866973877, -1.956212043762207, 0.22968794405460358 ], [ -3.7013473510742188, -2.3950605392456055, -1.4431735277175903 ], [ -3.3287577629089355, 0.38285553455352783, 2.7513587474823 ], [ -1.7214950323104858, 0.44372639060020447, 1.784928321838379 ], [ -2.365532875061035, 2.1602370738983154, 2.1025137901306152 ], [ -3.5960800647735596, 2.9516022205352783, 0.06773767620325089 ], [ -3.243936538696289, 1.9080158472061157, -1.6073853969573975 ] ]
[ false, false, false ]
C10H17NO2
C10H17NO2
A17B10C2D
[ "C", "H", "N", "O" ]
[ 0.3333333333333333, 0.5666666666666667, 0.03333333333333333, 0.06666666666666667 ]
[ 6, 7, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
30
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_030__ix_1419" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/8355/MD_6616401957695522823208355.json
null
{"cm5-atomic-charges": [-0.036295000463724136, -0.4767819941043854, 0.28505000472068787, -0.36131998896598816, -0.14508900046348572, 0.004585999995470047, -0.2335589975118637, -0.06952500343322754, -0.07601000368595123, -0.24337799847126007, -0.028927000239491463, -0.20685799419879913, -0.20476700365543365, 0.06355299800634384, 0.09132400155067444, 0.07572200149297714, 0.3125059902667999, 0.09879299998283386, 0.13350799679756165, 0.11771699786186218, 0.11409600079059601, 0.09934800118207932, 0.09306400269269943, 0.08937299996614456, 0.07616999745368958, 0.087459996342659, 0.07999599725008011, 0.07661300152540207, 0.10360900312662125, 0.08017300069332123, 0.00015300000086426735], "hirshfeld-atomic-charges": [-0.02835099957883358, -0.1649709939956665, 0.18835900723934174, -0.32092100381851196, -0.11184799671173096, 0.038683999329805374, -0.15494699776172638, 0.02750599943101406, -0.01801300048828125, -0.11045099794864655, -0.010054999962449074, -0.10534500330686569, -0.11938299983739853, 0.045506998896598816, 0.06163699924945831, 0.05660000070929527, 0.13687899708747864, 0.04705800116062164, 0.05761300027370453, 0.04708399996161461, 0.05470599979162216, 0.0422229990363121, 0.052003998309373856, 0.03580300137400627, 0.031870998442173004, 0.05260400101542473, 0.02841999940574169, 0.0475739985704422, 0.04833399876952171, 0.04396900162100792, 0.00015300000086426735], "hirshfeld-atomic-dipoles": [[-0.0035280000884085894, -0.08590800315141678, 0.07792200148105621], [-0.02537900023162365, -0.009871999733150005, 0.015506000258028507], [0.039494000375270844, -0.021067999303340912, -0.02742600068449974], [-0.025647999718785286, 0.06238900125026703, -0.029430000111460686], [0.08198300004005432, 0.0669649988412857, 0.00850099977105856], [-0.15918399393558502, -0.08014000207185745, -0.018316000699996948], [0.017934000119566917, -0.09782099723815918, 0.02921600081026554], [0.06299100071191788, 0.004509999882429838, 0.028598999604582787], [-0.007993999868631363, -0.018674999475479126, 0.017712999135255814], [0.009827000088989735, 0.016870999708771706, 0.005425000097602606], [0.025671999901533127, -0.12931400537490845, 0.06110899895429611], [-0.04907200112938881, -0.01699100062251091, -0.023520000278949738], [-0.03702300041913986, 0.1211090013384819, -0.02136100083589554], [0.06803499907255173, -0.03728000074625015, -0.10079500079154968], [0.09370400011539459, 0.03763300180435181, 0.10115499794483185], [-0.12251900136470795, 0.039868999272584915, -0.004594999831169844], [0.1605069935321808, -0.0037930000107735395, 0.13380500674247742], [-0.01685900054872036, 0.11150900274515152, -0.043685998767614365], [-0.02732899971306324, -0.1461080014705658, 0.031191999092698097], [-0.027879999950528145, -0.08160299807786942, 0.13643500208854675], [0.04199900105595589, -0.12253200262784958, -0.08621499687433243], [0.008863000199198723, 0.052021998912096024, -0.13450300693511963], [-0.11769600212574005, 0.02670699916779995, -0.09928099811077118], [0.007677000015974045, -0.0744279995560646, 0.13926200568675995], [0.0015020000282675028, -0.11338400095701218, -0.08612699806690216], [-0.052365999668836594, -0.06932400166988373, 0.1239209994673729], [0.11608000099658966, -0.057363998144865036, 0.013313000090420246], [0.05825300142168999, 0.11805500090122223, 0.024677999317646027], [-0.018526999279856682, 0.15951499342918396, 0.06248600035905838], [0.03723200038075447, -0.00738399988040328, -0.1290300041437149], [0.1407500058412552, -0.3558320105075836, 0.20595000684261322]], "hash": "6616401957695522823208355885744666208817726071669277172948720666033266836467772308622071140921253911573253022796725771602440343965155634514445629513521409", "id": "MD_6616401957695522823208355"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923854460333314190780278
4923854460333314190780278652891676975147225486201127733842237308545181400818962713612216789804597589251809960707983809068855012727709816092571539790596568
2025-04-16T16:32:50
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-15,140.442842
[ [ -1.0056608085410417, 3.315586116385831, -0.3899267606447321 ], [ -2.2105450974528473, -1.538907881888026, 0.799064665352024 ], [ 1.293311335682475, 2.629990107438136, -3.3698999242693612 ], [ 2.786831876653144, 0.646222816607442, -0.2414714080567771 ], [ -1.1307601877344864, 1.741028829897098, 2.6405753981958386 ], [ 0.042971201696910113, -0.5510855113246631, -3.0333521091449582 ], [ -1.1329310329737674, 1.8564152098707345, -1.402020858661926 ], [ -1.0156885625807408, -0.29783892778365156, 1.7721781022210177 ], [ 2.61128485191943, 0.7567234516360575, -3.0059198834348115 ], [ -1.7889275189329672, 0.25359555084132557, -2.1281259649850717 ], [ -1.595836030127431, -3.806672972709575, 3.391528699596653 ], [ 0.08962485738849925, 5.247954451979873, 0.1731248571475036 ], [ 3.153895196908566, 0.015622596990997294, -3.1131058106194276 ], [ -0.6360665756968212, -0.569193543648075, -0.014818762092171188 ], [ 0.051550507021458615, -1.378268476660915, 0.6904743031747571 ], [ 0.9160513784469554, -2.343436305706172, -0.6939008731584506 ], [ -0.3543335151970746, -0.7052569837713711, 1.9426726278458712 ], [ -0.5099311919110138, -0.24229425622481604, 0.7884528662576382 ], [ 1.0685226680146898, -0.9688690618903014, -0.7050789268177033 ], [ 0.5799447269219616, 0.1983536597342331, -0.12631066572717434 ], [ 0.13923925796806766, -0.2858231752055986, -0.5343109547752473 ], [ 0.09719540772777725, -0.6332879647497602, 1.8748268969648334 ], [ 0.4982476551891566, -0.7331663595418164, 0.5457340711646406 ], [ -2.577775881464295, 1.0289292486708257, -0.5387507210310216 ], [ 0.13159701347537, -2.1900822834583695, 3.2490659037092686 ], [ -1.0407494325737499, -0.1234896946608341, 0.2670243042034242 ], [ 1.8296467569659491, 0.5981000991812475, 1.1332073684452724 ], [ 0.4758100461395104, -0.2686535025211648, -0.8987574004169849 ], [ 1.06267998732095, -1.701275245459698, 0.08581559546869705 ], [ -2.029390672520391, -1.717513553056707, 0.058677514726808995 ], [ -0.44828739811073487, -0.17420268966500585, 0.3208750018149184 ], [ 0.6484790156497338, 1.9407966688452578, 0.46245273350505045 ] ]
[]
null
null
null
null
null
null
5.342277
2.468851
null
CO_4324328125414319874584639
4324328125414319874584639350246156632873477470900187773044874950812125534176604349067807794808804088729874544107181592050076439254370004834886377328986470
9053478599904161934659737721958309702309305753824947441154431675498725605101024792916606576677644350303836465543161809961740477159727309927997400447972315
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.3287549018859863, -2.0945987701416016, -0.7056767344474792 ], [ -1.1122825145721436, -2.0668094158172607, 0.05315672233700752 ], [ 0.11390016227960587, -2.0424983501434326, -0.6045733094215393 ], [ -0.4719598889350891, -0.8309063911437988, 0.175222247838974 ], [ 0.11947283148765564, -0.5555551648139954, 1.5297129154205322 ], [ 1.3897968530654907, 0.3868854343891144, 1.6640020608901978 ], [ 2.5932211875915527, -0.022268934175372124, 0.759827733039856 ], [ 2.869180202484131, 0.6949655413627625, -0.2910099923610687 ], [ 3.816293239593506, 0.29778096079826355, -1.1596624851226807 ], [ -0.8075656294822693, 0.40089425444602966, -0.646589994430542 ], [ -1.7983976602554321, 1.5107110738754272, -0.1372811198234558 ], [ -1.4863944053649902, 2.8133747577667236, -0.6743224263191223 ], [ -2.9426238536834717, 1.1877455711364746, 0.6497474908828735 ], [ -2.6467978954315186, -3.1028318405151367, -0.8710209727287292 ], [ -2.239546298980713, -1.5152899026870728, -1.6933873891830444 ], [ -3.0726730823516846, -1.3540440797805786, -0.1730905920267105 ], [ 0.134973406791687, -1.7864328622817993, -1.75193452835083 ], [ 1.0341498851776123, -2.582606554031372, -0.3699561655521393 ], [ -0.6916799545288086, 0.04973664879798889, 2.1033592224121094 ], [ 0.1443396955728531, -1.5131222009658813, 2.074050188064575 ], [ 1.0683770179748535, 1.404475212097168, 1.3812549114227295 ], [ 1.7712219953536987, 0.588857889175415, 2.6258788108825684 ], [ 3.0794684886932373, -0.969993531703949, 0.8767740726470947 ], [ 4.789485454559326, -0.074534110724926, -0.8327216506004333 ], [ 3.8795433044433594, 0.9990915060043335, -2.038323402404785 ], [ 0.17007936537265778, 0.8304153084754944, -1.007433295249939 ], [ -1.441391110420227, 0.05460371449589729, -1.5705662965774536 ], [ -1.8326969146728516, 2.837686777114868, -1.6998696327209473 ], [ -2.1682443618774414, 3.6934854984283447, -0.3037920296192169 ], [ -0.4005001187324524, 3.3003745079040527, -0.6427374482154846 ], [ -3.578845262527466, 2.032038927078247, 0.8783020973205566 ], [ -3.295769214630127, 0.10382872074842453, 0.7374120354652405 ] ]
[ false, false, false ]
C10H19N3
C10H19N3
A19B10C3
[ "C", "H", "N" ]
[ 0.3125, 0.59375, 0.09375 ]
[ 6, 7, 6, 6, 6, 6, 6, 7, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
32
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_032__ix_721" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1982/MD_8607187110017707678081982.json
null
{"cm5-atomic-charges": [-0.1125440001487732, -0.4329499900341034, -0.0671750009059906, 0.07745300233364105, -0.15147100389003754, -0.1604200005531311, 0.03655700013041496, -0.2890329957008362, -0.4888010025024414, -0.1458429992198944, -0.02014400064945221, -0.2307180017232895, -0.22903400659561157, 0.1145780012011528, 0.08049499988555908, 0.09774000197649002, 0.0864579975605011, 0.1077909991145134, 0.07898499816656113, 0.09554100036621094, 0.09748200327157974, 0.09859900176525116, 0.11066699773073196, 0.29914599657058716, 0.29696398973464966, 0.09759300202131271, 0.09147000312805176, 0.09610900282859802, 0.08236400038003922, 0.09451299905776978, 0.0925849974155426, 0.09523600339889526, 0.00019200000679120421], "hirshfeld-atomic-charges": [-0.038339000195264816, -0.16806499660015106, -0.0429840013384819, 0.03453399986028671, -0.06285300105810165, -0.0581899993121624, 0.006312000099569559, -0.1538120061159134, -0.18880599737167358, -0.060812000185251236, 0.003938999958336353, -0.10317700356245041, -0.1351349949836731, 0.050314001739025116, 0.024862999096512794, 0.0437610000371933, 0.03325600177049637, 0.048298999667167664, 0.028473999351263046, 0.03624099865555763, 0.039372000843286514, 0.03908099979162216, 0.03896800056099892, 0.13717399537563324, 0.14462900161743164, 0.04159199818968773, 0.038805000483989716, 0.04202000051736832, 0.03975199908018112, 0.05425199866294861, 0.03901800140738487, 0.04770899936556816, 0.00019200000679120421], "hirshfeld-atomic-dipoles": [[0.022545000538229942, -0.04469899833202362, 0.020318999886512756], [-0.04221000149846077, 0.04643300175666809, -0.1020980030298233], [0.013946999795734882, -0.07808099687099457, 0.011858000420033932], [-0.052143000066280365, 0.04202499985694885, 0.022931000217795372], [0.0463699996471405, 0.002435999922454357, -0.019960999488830566], [-0.001967000076547265, -0.03179100155830383, 0.014434999786317348], [0.0017059999518096447, -0.04341699928045273, 0.07370699942111969], [0.11221399903297424, -0.12211000174283981, -0.0329819992184639], [0.044454000890254974, 0.10241299867630005, 0.0906519964337349], [0.0006430000066757202, 0.00816699955612421, 0.0491660013794899], [0.08499299734830856, 0.02505899965763092, -0.059599000960588455], [0.019015999510884285, -0.02400599978864193, 0.006008999887853861], [-0.0919170007109642, -0.02565399929881096, 0.052028000354766846], [-0.041829001158475876, -0.1568630039691925, -0.02674799971282482], [-0.009374000132083893, 0.05799400061368942, -0.1025329977273941], [-0.0765720009803772, 0.07604099810123444, 0.04802500084042549], [0.020875999704003334, 0.023610999807715416, -0.12559300661087036], [0.13349199295043945, -0.08143500238656998, 0.019721999764442444], [-0.07190600037574768, 0.05625300109386444, 0.07523900270462036], [0.0031419999431818724, -0.12431599944829941, 0.08075399696826935], [-0.04008900001645088, 0.13469800353050232, -0.01044199988245964], [0.05970599874854088, 0.043533001095056534, 0.1439639925956726], [0.059815000742673874, -0.12933799624443054, 0.01830499991774559], [0.18076300621032715, -0.06179000064730644, 0.05061500146985054], [0.013322999700903893, 0.1217309981584549, -0.16144800186157227], [0.10760299861431122, 0.049286000430583954, -0.05006000027060509], [-0.0749180018901825, -0.024018999189138412, -0.0995120033621788], [-0.061044998466968536, 0.008341999724507332, -0.14630599319934845], [-0.08191099762916565, 0.10959900170564651, 0.026768000796437263], [0.1267949938774109, 0.07522500306367874, 6.70000008540228e-05], [-0.09819000214338303, 0.1266610026359558, 0.03482099995017052], [-0.058788999915122986, -0.1271589994430542, 0.014804000034928322], [0.24854199588298798, 0.034828998148441315, -0.08309300243854523]], "hash": "8607187110017707678081982410116201877597646389090834614602147755554096912912723067867520195831703696564715263588938872345984485250210074282435364357335855", "id": "MD_8607187110017707678081982"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923551330966714247106971
4923551330966714247106971936130902075697899386078091680349967400093192852861115464550010334346353801546790146570666427085802624403436294444944292043977304
2025-04-16T21:44:51
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-15,555.214103
[ [ 3.4150547216901543, -6.810544973094004, 5.115609021488318 ], [ -0.0005135446257902395, -1.7775710028387972, -0.057981119687799974 ], [ 1.7880910111153372, 0.14210587101754993, -1.871324349932023 ], [ 0.13723303811606624, 0.8261562361274705, -2.302715445748192 ], [ -1.3597108163170115, 0.6064879349926735, 0.4216049579159907 ], [ -1.0526119892672423, -0.939926925377489, 3.0625615591714754 ], [ 0.8669136400830574, 0.768407089728227, -1.7218339557696725 ], [ -0.3304200811122949, 1.3676364541892125, 0.06923758328366643 ], [ 0.16913886242373882, 0.2089024445081955, 0.29774979793650524 ], [ -1.1102050253854447, -3.0512638378584764, 1.0869283742603593 ], [ 0.07444313255726324, 2.927981926995411, -1.0801047330538702 ], [ 2.3588646645073905, 4.772022862835838, -0.10759074952704274 ], [ -2.2644213910682134, 2.1748872791162137, -3.046663450342761 ], [ -0.5546285557972631, 0.5488896783033843, -0.5070766039148358 ], [ -1.2101154025110517, -0.15347247345780016, -2.0337658152020333 ], [ -0.013625951881780911, 0.1317970424442428, 1.035211471038977 ], [ -0.457944238177493, -2.085005061511555, 1.5600975210221555 ], [ -0.11281162472474011, 1.474490799082085, 1.50840535215699 ], [ 0.925682470454373, 0.7525703606236492, -0.35431009865491847 ], [ 0.7527816670397726, -0.6349505899280029, -2.3641959319752526 ], [ -0.5905973782522302, -0.4496121560378674, 1.1681321780531997 ], [ -0.3508080584736698, -1.336243487634369, -0.31839591479831575 ], [ 0.11193023520131082, 0.12725638738508782, 0.08777068666939972 ], [ -1.191719630555994, 0.40899801367622923, 0.35264962759581353 ] ]
[]
null
null
null
null
null
null
9.176905
2.427339
null
CO_6403465873617940333508993
640346587361794033350899370787532500103294570638051121813522831904451291135929885562897361461105991297038205294237678548700354616516003802593191795654459
9225610312859687078285620016895967855308038765271448677677451092381983966612564387907046101395815952810254407487641299294958024342429627561735588566752241
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.6837445497512817, 2.094283103942871, -0.40641745924949646 ], [ 1.0864921808242798, 1.1979602575302124, 0.704457700252533 ], [ -0.35835349559783936, 0.5332503318786621, 0.7774352431297302 ], [ -1.3834974765777588, 1.4069161415100098, 0.11061420291662216 ], [ -2.610628366470337, 0.7616657614707947, 0.061124902218580246 ], [ -2.6684508323669434, -0.4484960436820984, -0.6469138860702515 ], [ -1.6869566440582275, -1.4310517311096191, 0.04222868010401726 ], [ -0.296345591545105, -0.8354223370552063, -0.0358395054936409 ], [ 0.7264199256896973, -1.7651917934417725, 0.39917370676994324 ], [ 2.0784268379211426, -1.6588464975357056, -0.00044774694833904505 ], [ 2.547170639038086, -0.5761051177978516, -0.3845288157463074 ], [ 1.5790923833847046, 0.47632482647895813, -0.48827797174453735 ], [ 1.3161046504974365, 2.7825238704681396, -1.0242935419082642 ], [ 2.7071542739868164, 2.3015105724334717, -0.032588157802820206 ], [ 1.7160563468933105, 1.1931804418563843, 1.700614094734192 ], [ -0.7096355557441711, 0.28620025515556335, 1.7570149898529053 ], [ -1.0497961044311523, 1.9740986824035645, -0.9103858470916748 ], [ -1.604125738143921, 2.262625217437744, 0.6707310676574707 ], [ -3.7001965045928955, -0.8892123699188232, -0.47570177912712097 ], [ -2.5852603912353516, -0.1281663030385971, -1.6376242637634277 ], [ -1.995035171508789, -1.551236867904663, 1.0479403734207153 ], [ -1.628430962562561, -2.347064256668091, -0.49241554737091064 ], [ -0.15672388672828674, -0.6388598680496216, -1.0996123552322388 ], [ 3.618100643157959, -0.5877476334571838, -0.7312048673629761 ] ]
[ false, false, false ]
C8H12N2O2
C4H6NO
A6B4CD
[ "C", "H", "N", "O" ]
[ 0.3333333333333333, 0.5, 0.08333333333333333, 0.08333333333333333 ]
[ 6, 6, 6, 6, 8, 6, 6, 6, 8, 7, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
24
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_024__ix_3297" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/8574/MD_9751121588539916252428574.json
null
{"cm5-atomic-charges": [-0.08391500264406204, 0.020243000239133835, -0.08609899878501892, -0.055654000490903854, -0.30314600467681885, -0.056529998779296875, -0.1831520050764084, 0.014468999579548836, -0.1422249972820282, -0.2865830063819885, 0.18288099765777588, -0.3647669851779938, 0.1314069926738739, 0.10735200345516205, 0.10699400305747986, 0.11087600141763687, 0.08098799735307693, 0.11045300215482712, 0.10878799855709076, 0.11126799881458282, 0.10790400207042694, 0.10657300055027008, 0.11210499703884125, 0.14993000030517578, 0.00015999999595806003], "hirshfeld-atomic-charges": [-0.011529999785125256, 0.014759000390768051, -0.03390200063586235, 0.015076999552547932, -0.1940539926290512, 0.026163000613451004, -0.0730070024728775, 0.043508000671863556, -0.12937000393867493, -0.13609899580478668, 0.07124999910593033, -0.15542100369930267, 0.062171999365091324, 0.04717700183391571, 0.05477999895811081, 0.04378100112080574, 0.03224499896168709, 0.03621400147676468, 0.050852999091148376, 0.03787799924612045, 0.04296800121665001, 0.043845001608133316, 0.028226999565958977, 0.08264599740505219, 0.00015999999595806003], "hirshfeld-atomic-dipoles": [[-0.02549399994313717, 0.06392399966716766, -0.08305799961090088], [-0.035982001572847366, 0.013461999595165253, 0.059804998338222504], [0.008635000325739384, 0.01182899996638298, 0.02769399993121624], [-0.05784099921584129, -0.04478999972343445, -0.010266000404953957], [0.10373099893331528, -0.057211000472307205, -0.056115999817848206], [0.010222000069916248, 0.023581000044941902, 0.004395000170916319], [-0.024150999262928963, -0.017774999141693115, 0.005861999932676554], [0.06245199963450432, -0.07042600214481354, 0.05983800068497658], [0.039253998547792435, 0.12596000730991364, -0.09361100196838379], [-0.20819100737571716, 0.12097600102424622, 0.01335499994456768], [0.061409998685121536, 0.09991999715566635, -0.04785199835896492], [0.08468200266361237, -0.02269599959254265, 0.07096800208091736], [-0.04747400060296059, 0.141525000333786, -0.10821299999952316], [0.14041100442409515, 0.036667998880147934, 0.051093000918626785], [0.07114800065755844, 0.005117000080645084, 0.1312279999256134], [-0.05165199935436249, -0.033675000071525574, 0.14609399437904358], [0.02280700020492077, 0.078964002430439, -0.08474999666213989], [-0.03594199940562248, 0.13361400365829468, 0.08387800306081772], [-0.13112999498844147, -0.06579200178384781, 0.01942499913275242], [-0.003909999970346689, 0.04726099967956543, -0.14645400643348694], [-0.04643699899315834, -0.023744000121951103, 0.1493079960346222], [0.005996000021696091, -0.1332779973745346, -0.08564499765634537], [-0.003232999937608838, 0.001576000009663403, -0.14161799848079681], [0.15457899868488312, -0.008888999931514263, -0.05043800175189972], [0.09389100223779678, 0.4261009991168976, -0.08507999777793884]], "hash": "9751121588539916252428574217315903532790847733316076507486194089493744031656588174582881751373771020142229499430711496732447146856783447875134646928619358", "id": "MD_9751121588539916252428574"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923074539608200720629227
4923074539608200720629227274448526420623256543129309661795669766508156363558247115195069008856506824379619267843031956617058765369337494729333978769343220
2025-04-16T17:23:25
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-14,739.295436
[ [ 1.7143199827359827, 1.7867790765327187, -0.4311557139508596 ], [ 2.182959599830406, -0.044353449262442265, -1.3322133081257024 ], [ -1.2001185664166238, -0.6744036113892425, -0.01768280445388834 ], [ 2.608763974991555, 4.229611406399561, 0.07826457792148273 ], [ -4.024786608048797, 2.625281050947566, 2.2819215563135327 ], [ -1.5043209395312087, -1.1506688102312685, 0.06388938697363952 ], [ -1.9920085451704415, 1.7955656524678296, 4.883863106542347 ], [ 0.5349990564555759, -3.8707434704175423, -0.294332199225456 ], [ -1.5766588958046692, 2.65220378946777, -5.127991607884239 ], [ 2.4328309321083585, 0.8812810571950712, -0.04527732561804124 ], [ -0.8478131417164432, -0.4403038777901738, 2.7413800642171235 ], [ -0.7695629647149607, -1.1766994900026666, -3.5404177650660587 ], [ 2.070302919628115, 0.12565889263253918, 2.107009920697718 ], [ 0.673242769257203, 1.8679726419240104, 1.9002339465745663 ], [ 0.2601674895622141, -1.9339523480950467, 0.3993509811871923 ], [ -3.081511117142979, -2.179346153675869, -0.9895108958564145 ], [ -1.4154822279220278, -2.189740868246327, -0.4330822060521865 ], [ -1.237093083740557, -0.36259000042625456, -0.6387874562509908 ], [ 0.48846455839834874, -0.028591259015674837, 0.13232459889236461 ], [ 1.279893657027002, 0.2958015365605981, -1.168661229713429 ], [ -0.04578579276921593, 0.6351649881386534, -1.0250210176479333 ], [ 3.985666182582425, -0.3511276030408201, -4.052183759630866 ], [ -0.9949550898522505, -0.35456613472137255, 0.8667844943051053 ], [ -0.3232371581762089, -1.4262708675263331, 2.354540409722555 ], [ 1.5548789773416425, -1.7529428827092715, -0.4574517812000274 ], [ 1.3252805924631095, 2.2385340489184986, 0.4973622361958108 ], [ -0.4492149871540242, -1.0953328854881692, 0.9703233203914794 ], [ 0.010025032880376521, -0.43976291511824184, 1.2555467381439747 ], [ -1.6592465057315946, 0.33754197912033773, -0.9790262658188896 ] ]
[]
null
null
null
null
null
null
5.984675
2.836069
null
CO_2297817139697228670336468
2297817139697228670336468766800208120754256666690997590871355809982608597586340307703003634287894357930670745306896322571920181230565721500698701565216413
1411989480743276109439575218071520607343279828449906592437424330497599635685397368498851077770623325972485119686770838883387211385189604810491460225204976
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 4.412720680236816, -0.6687688827514648, -0.290606826543808 ], [ 3.119607925415039, -0.0040387120097875595, -0.01593450829386711 ], [ 2.2886013984680176, 0.8203277587890625, 0.241114541888237 ], [ 1.0475291013717651, 1.4667714834213257, 0.6157919764518738 ], [ -0.09878063201904297, 1.1752012968063354, -0.36212632060050964 ], [ -1.45070219039917, 1.916621208190918, 0.20981967449188232 ], [ -2.6465723514556885, 1.6202622652053833, -0.7060782313346863 ], [ -0.5232499241828918, -0.21404120326042175, -0.228720560669899 ], [ -0.003382064402103424, -1.1993038654327393, -1.1901277303695679 ], [ -1.6480809450149536, -1.0506869554519653, -0.9568880796432495 ], [ -2.0591728687286377, -2.0964202880859375, 0.026644429191946983 ], [ -1.569732427597046, -1.7528040409088135, 1.283611536026001 ], [ -0.616621196269989, -0.6411252617835999, 1.1852859258651733 ], [ 4.337052345275879, -1.5508180856704712, -1.0716207027435303 ], [ 4.723052978515625, -0.8459323048591614, 0.7275746464729309 ], [ 5.382031440734863, 0.16669821739196777, -0.4070248007774353 ], [ 1.3964041471481323, 2.632408618927002, 0.6277152299880981 ], [ 1.0052201747894287, 1.3265866041183472, 1.7157111167907715 ], [ 0.023875990882515907, 1.5288892984390259, -1.3893088102340698 ], [ -1.8624083995819092, 1.4977089166641235, 1.1890827417373657 ], [ -1.3071390390396118, 2.9559202194213867, 0.5106810331344604 ], [ -3.530782461166382, 1.6962019205093384, 0.09222685545682907 ], [ 0.7311139106750488, -2.014108180999756, -1.1720445156097412 ], [ 0.23459388315677643, -0.6010472774505615, -2.218132734298706 ], [ -2.434492588043213, -0.34268176555633545, -1.404929280281067 ], [ -2.7163166999816895, -3.0430030822753906, -0.22163768112659454 ], [ -1.6348611116409302, -2.2474892139434814, 2.210134983062744 ], [ -0.971838653087616, 0.2685290277004242, 1.6520369052886963 ], [ 0.4046518802642822, -0.9003562927246094, 1.7009763717651367 ] ]
[ false, false, false ]
C12H16O
C12H16O
A16B12C
[ "C", "H", "O" ]
[ 0.41379310344827586, 0.5517241379310345, 0.034482758620689655 ]
[ 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
29
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_029__ix_2102" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/9494/MD_9082261704244657941299494.json
null
{"cm5-atomic-charges": [-0.20138899981975555, -0.09704399853944778, -0.09346500039100647, -0.11914200335741043, -0.06157499924302101, -0.07356400042772293, -0.3833020031452179, -0.0446930006146431, -0.16586099565029144, -0.11028999835252762, -0.1068279966711998, -0.13638100028038025, -0.17376600205898285, 0.11304699629545212, 0.10140600055456161, 0.09221799671649933, 0.09132599830627441, 0.11465200036764145, 0.12051200121641159, 0.09513500332832336, 0.08941099792718887, 0.28396299481391907, 0.10819599777460098, 0.07202400267124176, 0.10826800018548965, 0.10189200192689896, 0.10268799960613251, 0.08535200357437134, 0.08731400221586227, 0.00010399999882793054], "hirshfeld-atomic-charges": [-0.08454299718141556, -0.08508600294589996, -0.08202800154685974, -0.03252900019288063, -0.0022849999368190765, 0.011033999733626842, -0.23958000540733337, -0.023793000727891922, -0.08074799925088882, -0.06267599761486053, -0.06203500181436539, -0.07404500246047974, -0.07900699973106384, 0.07185500115156174, 0.04628000035881996, 0.06009199842810631, 0.048778001219034195, 0.05961199849843979, 0.060169000178575516, 0.03628699854016304, 0.031633999198675156, 0.18578900396823883, 0.056634001433849335, 0.02920999936759472, 0.04905800148844719, 0.05870499834418297, 0.043602000921964645, 0.020256999880075455, 0.03946499899029732, 0.00010399999882793054], "hirshfeld-atomic-dipoles": [[-0.02847900055348873, -0.019853999838232994, -0.019836999475955963], [0.1717199981212616, -0.18357600271701813, -0.045809000730514526], [-0.16360799968242645, 0.18463900685310364, 0.059000998735427856], [-0.039487000554800034, -0.039459001272916794, -0.008349999785423279], [0.04809499904513359, 0.01913600042462349, -0.026499999687075615], [-0.012901999987661839, -0.009783999994397163, -0.06910499930381775], [0.04530699923634529, -0.030667999759316444, 0.11680199950933456], [-0.002948000095784664, 0.06016099825501442, 0.01134399976581335], [0.037721000611782074, -0.062477998435497284, 0.04057500138878822], [-0.03609199821949005, -0.0018390000332146883, -0.009456000290811062], [-0.05321599915623665, -0.05242599919438362, -0.1060819998383522], [0.033114999532699585, 0.011373000219464302, 0.13279199600219727], [0.009472000412642956, -0.02222999930381775, 0.010882000438869], [-0.022241000086069107, -0.12151599675416946, -0.11005400121212006], [0.048551999032497406, -0.004488000180572271, 0.16070300340652466], [0.1110289990901947, 0.08273299783468246, 0.02613000012934208], [0.05270899832248688, 0.12328000366687775, 0.01032199990004301], [0.01738099940121174, -0.00723800016567111, 0.1616320013999939], [0.013492999598383904, 0.05839899927377701, -0.15015199780464172], [-0.06442499905824661, -0.027518000453710556, 0.12175700068473816], [0.019005000591278076, 0.1367720067501068, 0.05756999924778938], [-0.14405499398708344, 0.009410000406205654, 0.1297149956226349], [0.12073100358247757, -0.12030600011348724, -0.012636999599635601], [0.02913600020110607, 0.0641459971666336, -0.11112800240516663], [-0.10723300278186798, 0.055431999266147614, -0.059321001172065735], [-0.0834370031952858, -0.12676100432872772, -0.033661000430583954], [-0.0042130001820623875, -0.06818699836730957, 0.14904899895191193], [-0.0428210012614727, 0.09483999758958817, 0.060277000069618225], [0.10538599640130997, -0.037742000073194504, 0.0675240010023117], [0.057697001844644547, -0.03574800118803978, 0.5539839863777161]], "hash": "908226170424465794129949432810142971968399288188462134452884522348306808118175008743362121920455152677859868093594394861998100097267237125692751927521085", "id": "MD_9082261704244657941299494"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923712337800734158436335
4923712337800734158436335197716073918959733419540027547755261084968504379282187455858227815057806284851238743167549098891586284552146695399064271483058241
2025-04-16T17:41:26
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-9,775.560857
[ [ -1.1675353096539989, 0.16629539981934274, -0.3362380781349741 ], [ 1.5610708787614773, -2.5355117598708814, 2.489050704604962 ], [ 1.5811171621424502, 5.822523004385595, -1.668275356713256 ], [ -1.7272035412156082, -6.746903880029211, -0.7545013637038763 ], [ 1.3824091498100588, 1.7584383700831636, 0.7266416087013334 ], [ 1.362775038119159, 1.1275855736621743, 0.3147218238544068 ], [ -2.6588782135744586, -1.227050326894628, 0.7713542795047499 ], [ 0.4440529067374981, 1.7963814807417373, -1.103670897791068 ], [ -0.45208326014237143, -0.2357943411108624, 0.21097069032007482 ], [ -0.32572488701194063, 0.07403665661161606, -0.6500533472859071 ] ]
[]
null
null
null
null
null
null
7.005228
2.89861
null
CO_3063070760669272189500246
3063070760669272189500246265797617053355395019873556746800857241192627735730260009721907197734138691149455134560128275178047417880450167787604044927760011
1112793875375480733750155756584478062988490347898495012693161364642266552672107500733898791364336167077179642796976946838503402706422183522816504070125381
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.6219468116760254, 0.28842422366142273, -0.1476007103919983 ], [ 1.6075353622436523, -0.3469107449054718, 0.009922109544277191 ], [ 0.1890513300895691, 0.013991221785545349, 0.21022087335586548 ], [ -0.40165627002716064, 1.2776376008987427, 0.1481206715106964 ], [ -1.7540913820266724, 0.7315117716789246, -0.10179436951875687 ], [ -1.8233399391174316, -0.6340207457542419, -0.11057496070861816 ], [ -0.5065404176712036, -1.0506688356399536, -0.0032875332981348038 ], [ 1.6320973634719849, -1.5140761137008667, 0.28922387957572937 ], [ -2.5106866359710693, 1.4827532768249512, -0.2693248391151428 ], [ -2.5480000972747803, -1.4016125202178955, 0.1037202998995781 ] ]
[ false, false, false ]
C4H3NO2
C4H3NO2
A4B3C2D
[ "C", "H", "N", "O" ]
[ 0.4, 0.3, 0.1, 0.2 ]
[ 8, 6, 6, 7, 6, 6, 8, 1, 1, 1 ]
10
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_010__ix_341" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/2896/MD_5776433864126475027512896.json
null
{"cm5-atomic-charges": [-0.2725819945335388, 0.14884500205516815, 0.2235330045223236, -0.3297150135040283, -0.002650999929755926, -0.005109000019729137, -0.146356999874115, 0.09342700242996216, 0.13644100725650787, 0.1541520059108734, -1.4999999621068127e-05], "hirshfeld-atomic-charges": [-0.2246370017528534, 0.14209799468517303, 0.131400004029274, -0.18783099949359894, -0.007369999773800373, 0.0179820004850626, -0.07059500366449356, 0.03508500009775162, 0.07293800264596939, 0.09091400355100632, -1.4999999621068127e-05], "hirshfeld-atomic-dipoles": [[-0.018835999071598053, -0.011017999611794949, 0.012303000316023827], [-0.0140990000218153, 0.026415999978780746, -0.04556100070476532], [-0.008290999568998814, -0.07323099672794342, 0.035360999405384064], [-0.051986001431941986, -0.09291300177574158, -0.01245800033211708], [-0.040369998663663864, 0.1094060018658638, -0.01654900051653385], [-0.007449000142514706, -0.14397799968719482, 0.013473999686539173], [-0.02895900048315525, 0.032774001359939575, -0.006814999971538782], [0.016489999368786812, -0.10585899651050568, 0.039030998945236206], [-0.11861199885606766, 0.12848800420761108, -0.03084000013768673], [-0.12707500159740448, -0.13364699482917786, 0.044978998601436615], [-0.3991850018501282, -0.26356300711631775, 0.03292600065469742]], "hash": "5776433864126475027512896551658663593988483085223296255194140137967587981041335506921090966683125955572899933376429138874868218249908984674922552508460372", "id": "MD_5776433864126475027512896"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923444168482002467079860
4923444168482002467079860972469998013491630207360500089014706110171919029676003427636377569816642847871515460001635241739849991206959600042084521376666614
2025-04-16T16:50:24
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-14,534.105346
[ [ 2.264731786964673, 1.7553250850498319, -3.5361204747843122 ], [ -1.8362536684446034, 0.1761751405317009, 1.2293424110274966 ], [ 0.38992308597090886, -1.7056337634101126, -1.7721789131835166 ], [ 0.8234540077107759, 2.1636909281155794, 1.8872340149763467 ], [ -0.23955421668160962, 1.9804724008827619, -0.07614895415986216 ], [ -0.26183873121700774, -1.0061066351748198, 0.17144679833920345 ], [ 0.5390126112330148, 0.5042036172069636, -0.14004340331347537 ], [ 0.12662281026152206, -1.776389633218504, -1.0930569192349664 ], [ -1.9547172456203699, -0.6012966599261864, 0.06337578795040139 ], [ 1.2583900740354803, -1.5273866390362638, -0.5603730593434783 ], [ -1.209498564160315, -1.7723928045426052, 3.3174180806708784 ], [ 0.34503506986968036, -0.3291168390339617, -0.9173959542701552 ], [ -0.029194976246604814, 0.0486353185854203, 0.43402342940248884 ], [ -0.3060526854261699, 1.1010424669617747, 0.37313251291213945 ], [ -0.0758755267491931, -1.8990621057636354, -0.47947301169163736 ], [ -0.06497458784572173, 1.4006573265903142, 0.12940889726911994 ], [ -0.3228964018711964, 1.718701004895742, 1.0747350462376222 ], [ 0.5536870283360238, -0.23151808516893152, -0.10532635849638308 ] ]
[]
null
null
null
null
null
null
4.551299
1.93855
null
CO_8040355488819482752838030
8040355488819482752838030196588735274451278580718317765719007442389073252723101386146859304349794635003765032550507283032400949433158679548961963095057953
3232408554856705005625048899198644495074363202624045361096390357243786592851470832113752865963759802780645942404687409345545751157141720470520506611892381
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.50669527053833, -0.012004918418824673, -0.6587808728218079 ], [ 2.2408461570739746, 0.5529126524925232, -0.5873298048973083 ], [ 1.312677264213562, -0.4905732274055481, 0.09541991353034973 ], [ 1.6934565305709839, -0.7712357640266418, 1.3983176946640015 ], [ -0.13843953609466553, -0.20345227420330048, 0.04372436925768852 ], [ -1.2186739444732666, -0.9281078577041626, -0.3161683678627014 ], [ -2.350712776184082, -0.05717255920171738, -0.13644716143608093 ], [ -3.6561942100524902, -0.3640913963317871, -0.36506596207618713 ], [ -1.8557798862457275, 1.1599112749099731, 0.2608790099620819 ], [ -0.5283149480819702, 1.0998033285140991, 0.42241665720939636 ], [ 3.9374611377716064, 0.4421367645263672, -1.5305949449539185 ], [ 2.177027702331543, 1.4436030387878418, 0.11429232358932495 ], [ 1.842844843864441, 0.8200591206550598, -1.5861071348190308 ], [ 1.484293818473816, -1.4762327671051025, -0.44766220450401306 ], [ 1.7476693391799927, 0.1397361308336258, 1.8395020961761475 ], [ -1.208532691001892, -2.0262413024902344, -0.563186526298523 ], [ -3.631237506866455, -1.2234681844711304, -0.8962774872779846 ], [ -2.414170265197754, 2.0595297813415527, 0.5344663262367249 ] ]
[ false, false, false ]
C6H8O4
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 8, 6, 6, 8, 6, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
18
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_018__ix_2832" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/4698/MD_1535929335150673216204698.json
null
{"cm5-atomic-charges": [-0.41939499974250793, -0.06978999823331833, 0.008918000385165215, -0.4355910122394562, 0.061462000012397766, -0.14509299397468567, 0.04549799859523773, -0.39954501390457153, -0.036166001111269, -0.1852409988641739, 0.32380199432373047, 0.09047999978065491, 0.10398899763822556, 0.11749500036239624, 0.33293598890304565, 0.11998900026082993, 0.35348600149154663, 0.13283400237560272, 6.70000008540228e-05], "hirshfeld-atomic-charges": [-0.24284300208091736, 0.003452999982982874, 0.03777499869465828, -0.2447900027036667, 0.0465020015835762, -0.10312800109386444, 0.02921699918806553, -0.22091899812221527, -0.016604000702500343, -0.11394599825143814, 0.1913760006427765, 0.02896299958229065, 0.04261099919676781, 0.05002500116825104, 0.17515799403190613, 0.06846500188112259, 0.1976040005683899, 0.07114800065755844, 6.70000008540228e-05], "hirshfeld-atomic-dipoles": [[-0.06737499684095383, 0.08261299878358841, -0.07475399971008301], [0.07615400105714798, -0.020294999703764915, -0.031286001205444336], [0.010947000235319138, 0.005363999865949154, 0.06471999734640121], [-0.025860000401735306, 0.11115200072526932, -0.05523400008678436], [0.06439399719238281, 0.10391899943351746, 0.04459699988365173], [-0.045579999685287476, -0.11676499992609024, -0.035064999014139175], [-0.1813420057296753, -0.08375599980354309, -0.03378500044345856], [0.09820500016212463, -0.06750299781560898, -0.04005499929189682], [0.07696200162172318, 0.10863900184631348, 0.05165199935436249], [-0.04679900035262108, -0.06274499744176865, -0.021203000098466873], [0.08480799943208694, 0.08549000322818756, -0.1703130006790161], [-0.004728999920189381, 0.10020600259304047, 0.08450400084257126], [-0.04455000162124634, 0.0348300002515316, -0.13847999274730682], [0.017815999686717987, -0.1300009936094284, -0.06824100017547607], [0.01500099990516901, 0.1643960028886795, 0.10526300221681595], [0.0002589999930933118, -0.16571000218391418, -0.0325080007314682], [-0.01295700017362833, -0.17911100387573242, -0.1131339967250824], [-0.09485000371932983, 0.1431339979171753, 0.043811000883579254], [-0.07949700206518173, 0.11385799944400787, -0.41951000690460205]], "hash": "1535929335150673216204698685685560136072315684535132322253051880513952637870545516312221152121588001258668118358147897821203747869487283668851011890771543", "id": "MD_1535929335150673216204698"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923607358048176214982880
4923607358048176214982880157888170725984580654495236881303525928396326095756151359187767468911570086422160203629169785307570342027739668808345537975860440
2025-04-16T16:09:52
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-19,738.947489
[ [ -1.249256608891459, -0.6280341442005445, -1.6601522494725693 ], [ 0.8128361263976481, -0.8343537998625886, 2.8154764912991674 ], [ -1.6040854447773234, 1.8050395191207702, 1.0234900218202956 ], [ -1.423403709611422, -0.22196028389735326, 2.0449660182745375 ], [ -3.4188544864788173, -1.2039561423317982, -1.7550978128095112 ], [ -0.7414955526275396, -0.437324959105881, 1.3216826559663641 ], [ 0.2337547957686712, -0.17988155593396501, -0.27693642005929375 ], [ -4.572448641184294, 1.9708624952706284, -0.8987457428310631 ], [ -1.2449813159674956, -3.7195192384325133, -3.8533475138533335 ], [ 1.4345194712137268, 2.654185173593242, -2.230775773432011 ], [ 4.364940367924622, -0.729842224258767, -0.13115455740447804 ], [ -0.10324155130972126, -0.949088976949597, 0.46692574922328034 ], [ 0.31241960269030167, -0.7930112357788788, -0.5260024919184025 ], [ 0.5700518460828632, -0.06780722916927291, -0.6252588277886353 ], [ 0.9451718253392167, 0.3289333080834262, 0.49902263122718155 ], [ -1.8258790251959938, -0.17264063650791756, -0.8164059326327124 ], [ 1.1644522329737517, -0.20106568305735986, -1.6909911259000299 ], [ 0.7705511225198877, 0.9621176977165282, -1.8940696178796947 ], [ 2.8730140778565065, -0.9941873111064033, 1.1813335324620873 ], [ 1.7867194707890486, 1.9648759701036436, -0.3013142568875923 ], [ -0.24554598776225922, -0.3435111699639082, 0.09371201968400358 ], [ 1.6853043527467062, 2.3504768793811204, 2.51524945635426 ], [ -2.400999437582227, -2.991672083291388, 0.46649761170900983 ], [ 1.688354484075435, 0.2645153382872522, 2.3276590302897957 ], [ -0.7977510074740953, 0.8326418073422245, 0.6114493528758744 ], [ 0.9596341250636035, 1.0015036120309828, 1.0801879580803213 ], [ 0.2825565422322378, 1.5526185207462315, 1.3674833850175425 ], [ -2.191724482518671, -0.8428530416473029, -0.4582388203052236 ], [ 0.614147120998825, 0.21331496749252205, -0.262654990314743 ], [ 1.3212392622200828, -0.5903753265829963, -0.43398992651425244 ] ]
[]
null
null
null
null
null
null
5.498462
2.405266
null
CO_5859282612714124317088779
5859282612714124317088779660931630626854426918598977041429343082000631654366865667196022881706135725392272311139494726757544475127737247100862457350805562
3142616617148804114168973157251441371748138668698215704732836329609073842522126588978764439239371872658721892443061818304544927899937895665355864498609071
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.9359075427055359, 1.2390550374984741, 2.0494086742401123 ], [ -1.0673149824142456, 0.30603504180908203, 1.2381919622421265 ], [ -1.4450279474258423, -0.9399731755256653, 1.712632179260254 ], [ -1.1997071504592896, -2.1600284576416016, 0.9935402870178223 ], [ -1.3116450309753418, -2.037348508834839, -0.42117780447006226 ], [ -1.23605215549469, -0.7661017179489136, -1.0448561906814575 ], [ -1.7509435415267944, -0.5265296697616577, -2.1100142002105713 ], [ -0.5159471035003662, 0.30641114711761475, -0.1757095456123352 ], [ -0.7544547319412231, 1.7935227155685425, -0.7275705337524414 ], [ -2.1564881801605225, 2.378110647201538, -0.8758528232574463 ], [ 0.883901834487915, 0.1508561372756958, -0.1410035938024521 ], [ 1.5637813806533813, -0.42382338643074036, -1.2402420043945312 ], [ 2.9655768871307373, -0.5564287304878235, -1.2016775608062744 ], [ 3.719400405883789, -0.04392288252711296, -0.0918617993593216 ], [ 2.97975754737854, 0.4675067067146301, 0.9820953607559204 ], [ 1.6212259531021118, 0.6233025789260864, 0.9700833559036255 ], [ -1.9389678239822388, -0.918135404586792, 2.6495206356048584 ], [ -1.816436767578125, -2.955637216567993, 1.5772547721862793 ], [ -0.2067980021238327, -2.391622543334961, 1.1001548767089844 ], [ -2.0992066860198975, -2.7034380435943604, -0.7354104518890381 ], [ -0.2916770279407501, 1.800159215927124, -1.7349485158920288 ], [ -0.06585520505905151, 2.343665599822998, -0.2361958771944046 ], [ -1.754263997077942, 3.5774059295654297, -0.9186791181564331 ], [ -2.7499399185180664, 2.153184652328491, -1.8916581869125366 ], [ -2.727799654006958, 2.029066562652588, -0.03431829810142517 ], [ 0.9706577658653259, -0.9460566639900208, -2.065971851348877 ], [ 3.334376573562622, -1.2387547492980957, -2.0493319034576416 ], [ 4.874770641326904, 0.06881871819496155, -0.013849678449332714 ], [ 3.4368040561676025, 0.748119592666626, 1.9280039072036743 ], [ 1.0037788152694702, 1.1216340065002441, 1.7592713832855225 ] ]
[ false, false, false ]
C12H14N2O2
C6H7NO
A7B6CD
[ "C", "H", "N", "O" ]
[ 0.4, 0.4666666666666667, 0.06666666666666667, 0.06666666666666667 ]
[ 8, 6, 7, 6, 7, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
30
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_030__ix_388" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7476/MD_1078479966940606576327476.json
null
{"cm5-atomic-charges": [-0.3517740070819855, 0.2870970070362091, -0.4814479947090149, 0.06614600121974945, -0.4769830107688904, 0.2990249991416931, -0.32850199937820435, 0.0015739999944344163, -0.17487700283527374, -0.22421899437904358, -0.022123999893665314, -0.10545399785041809, -0.09948500245809555, -0.09788999706506729, -0.10895200073719025, -0.10796699672937393, 0.33311599493026733, 0.13456399738788605, 0.1278499960899353, 0.32005101442337036, 0.09257400035858154, 0.10367000102996826, 0.08496300131082535, 0.08929099887609482, 0.09105999767780304, 0.11018399894237518, 0.10446099936962128, 0.10824000090360641, 0.1070609986782074, 0.1187020018696785, -4.400000034365803e-05], "hirshfeld-atomic-charges": [-0.29555898904800415, 0.19455499947071075, -0.149276003241539, 0.050237998366355896, -0.15845400094985962, 0.20550499856472015, -0.2828820049762726, 2.4000000848900527e-05, -0.061539001762866974, -0.1008640006184578, -0.013915999792516232, -0.05928799882531166, -0.05276799947023392, -0.05238199979066849, -0.05450800061225891, -0.058706000447273254, 0.15820200741291046, 0.07203099876642227, 0.03388800099492073, 0.15249599516391754, 0.03524100035429001, 0.031366001814603806, 0.04927299916744232, 0.048583999276161194, 0.0336650013923645, 0.055980999022722244, 0.05673699826002121, 0.06267700344324112, 0.05099700018763542, 0.048636000603437424, -4.400000034365803e-05], "hirshfeld-atomic-dipoles": [[0.0388140007853508, -0.04527299851179123, -0.04220300167798996], [-0.04323999956250191, 0.015987999737262726, -0.035569000989198685], [0.005810000002384186, -0.04023899883031845, 0.020888999104499817], [-0.04258999973535538, -0.004476000089198351, -0.0175199992954731], [-0.060839999467134476, 0.033344000577926636, 0.04202499985694885], [0.029728999361395836, -0.016039999201893806, 0.01752699911594391], [0.01839599944651127, 0.0035920001100748777, 0.043136000633239746], [-0.02556700073182583, -0.02139499969780445, -0.0036879999097436666], [-0.019415000453591347, 0.0028429999947547913, 0.03324199840426445], [-0.0033130000811070204, -0.018519999459385872, 0.0016580000519752502], [-0.04659299924969673, 0.022610999643802643, -0.003924000076949596], [-0.03708000108599663, 0.0023380001075565815, -0.06248199939727783], [0.04725800082087517, -0.01992500014603138, -0.04025299847126007], [0.07295999675989151, -0.00043799998820759356, -0.008678999729454517], [0.0419359989464283, 0.018022000789642334, 0.05786500126123428], [-0.025721000507473946, 0.0444130003452301, 0.04944299906492233], [-0.10381700098514557, -0.008985999971628189, 0.19017699360847473], [-0.07156500220298767, -0.09605100005865097, 0.08687900006771088], [0.1416430026292801, -0.04624500125646591, 0.016436999663710594], [-0.15209199488162994, -0.13761000335216522, -0.04884200170636177], [0.06237100064754486, 0.0272659994661808, -0.12678800523281097], [0.10932199656963348, 0.1024710014462471, 0.0554409995675087], [0.07626499980688095, 0.11539199948310852, -0.011063000187277794], [-0.08320499956607819, -0.01577099971473217, -0.12323000282049179], [-0.087909996509552, -0.06075499951839447, 0.10898099839687347], [-0.05591300129890442, -0.07324499636888504, -0.11659199744462967], [0.036834001541137695, -0.1011509969830513, -0.11645299941301346], [0.15654799342155457, 0.026559999212622643, 0.016801999881863594], [0.05849500000476837, 0.03953099995851517, 0.14408700168132782], [-0.031550999730825424, 0.06629300117492676, 0.09683900326490402], [0.005969999823719263, -0.18545499444007874, 0.22414100170135498]], "hash": "10784799669406065763274761169540629717050238599250960738768074417728539846339343268823487001984220578073244342462289963655822477091459717161225355468661307", "id": "MD_1078479966940606576327476"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923533429832226517130498
4923533429832226517130498135637849258408927330470387457962011632660245484632738603515946622661375915143189330900979076265041630137792538921901286285893343
2025-04-16T18:41:17
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-23,930.841248
[ [ -1.5884759372279103, -0.3815585146461705, 0.01723025728518272 ], [ 0.05677876007720276, 0.06109195282670135, -0.7956864490073283 ], [ 1.3302799735282909, 0.7638696531764896, 1.1124604134652374 ], [ -0.13304635551639826, -1.587220567279591, -1.49071907101817 ], [ -0.2752702469201183, 0.07312324674076869, 1.1826083655103803 ], [ 1.5081979484978927, 1.8346244447842845, -0.037842066631902406 ], [ -0.3218504883307999, -1.153790103519277, 0.4197954978402883 ], [ 1.596030559756858, 0.4971369406765812, -1.2277601218218026 ], [ -1.1853951367675868, 0.04636226672869801, 0.45502700332827384 ], [ -0.19516985897736303, -2.116168525679206, 0.04127563433497129 ], [ 0.012902521063682115, 1.2189373566851778, 0.3222802477700682 ], [ 0.4666929523009358, 0.43265128085432597, 0.40153764019520216 ], [ 0.42373735846430755, -0.17703502687761993, 0.094825800648528 ], [ -1.0137989185879583, -0.44289682901013966, -0.22508798885761877 ], [ 0.296020496435305, -0.19749166995433254, 0.12279945153265669 ], [ -0.7573318255657118, -0.22192718649036633, 0.019063002438417374 ], [ 0.33573568686689675, 1.0018429998367784, -0.020270067848983876 ], [ -0.5344413169969476, 0.027391028181637272, -0.21650096038239702 ], [ 0.08015078165928935, -0.0650356064381205, 0.29370983619269553 ], [ -0.1017469854380895, 0.3860927580330685, -0.46874651208881135 ] ]
[]
null
null
null
null
null
null
2.375277
1.208986
null
CO_3735572046512080981082129
3735572046512080981082129191448494142067437184402208173661852152411436084100508594846573152197612266300743994348300374360758558150081866024461671960440582
3248305551451174794645192857453515799756751145704438068849064009108933193836758567204393169061922416715838632624310753224500077804639663752277548673940269
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.40252888202667236, 1.7293633222579956, -0.5499832630157471 ], [ -0.3838288187980652, 1.328246831893921, 0.5298784375190735 ], [ -0.12450691312551498, 1.3622177839279175, 1.7671573162078857 ], [ -1.764757513999939, 0.7798849940299988, 0.2267002910375595 ], [ -1.9296687841415405, -0.18379910290241241, -1.3749247789382935 ], [ -2.000941514968872, -0.733374297618866, 0.3705101013183594 ], [ -0.9064649939537048, -1.590025544166565, 1.0249768495559692 ], [ 0.45505061745643616, -1.441992163658142, 0.5321577191352844 ], [ 1.563533902168274, -1.1995517015457153, 0.08309589326381683 ], [ 2.8964648246765137, -0.8173303008079529, -0.4272153377532959 ], [ 3.1550986766815186, 0.5144445300102234, -0.40793707966804504 ], [ 0.1436442881822586, 1.2114028930664062, -1.3976489305496216 ], [ 1.3890966176986694, 1.793182134628296, -0.38536781072616577 ], [ 0.8360215425491333, 1.752285122871399, 1.9444289207458496 ], [ -2.6124253273010254, 1.4505797624588013, 0.40105682611465454 ], [ -2.9691810607910156, -0.9933635592460632, 0.7392833828926086 ], [ -1.221551775932312, -2.675649642944336, 0.9814850091934204 ], [ -0.821631133556366, -1.3245209455490112, 2.0953540802001953 ], [ 2.9944145679473877, -1.1484171152114868, -1.475422739982605 ], [ 3.6399312019348145, -1.3509283065795898, 0.20621882379055023 ] ]
[ false, false, false ]
C7H9FN2S
C7FH9N2S
A9B7C2DE
[ "C", "F", "H", "N", "S" ]
[ 0.35, 0.05, 0.45, 0.1, 0.05 ]
[ 7, 6, 7, 6, 16, 6, 6, 6, 6, 6, 9, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
20
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_020__ix_428" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5001/MD_1424979598634651629315001.json
null
{"cm5-atomic-charges": [-0.6520980000495911, 0.26054900884628296, -0.5798770189285278, -0.05398700013756752, -0.1055779978632927, -0.05760800093412399, -0.12563000619411469, -0.05533900111913681, -0.09553900361061096, -0.05392700061202049, -0.10399100184440613, 0.29970699548721313, 0.31849798560142517, 0.28983500599861145, 0.12833000719547272, 0.11982099711894989, 0.11286000162363052, 0.122359998524189, 0.1151759997010231, 0.11633799970149994, -0.00010299999848939478], "hirshfeld-atomic-charges": [-0.21408100426197052, 0.1248600035905838, -0.3064889907836914, -0.0027719999197870493, -0.09065400063991547, -0.009796000085771084, -0.03464600071310997, -0.04745199903845787, -0.08613400161266327, 0.05560800060629845, -0.11004800349473953, 0.1116119995713234, 0.11962299793958664, 0.11316400021314621, 0.06911399960517883, 0.05877299979329109, 0.06212100014090538, 0.06486000120639801, 0.05988999828696251, 0.06234399974346161, -0.00010299999848939478], "hirshfeld-atomic-dipoles": [[0.07596699893474579, -0.11678099632263184, 0.01677599921822548], [-0.006800000090152025, 0.027042999863624573, -0.09132599830627441], [0.15941199660301208, 0.049922000616788864, -0.10256599634885788], [0.015189999714493752, 0.06063299998641014, 0.057833001017570496], [0.04346400126814842, 0.017967000603675842, -0.0032569998875260353], [-0.008994000032544136, -0.05238400027155876, 0.04829400032758713], [-0.004530000034719706, -0.0076060001738369465, 0.001858999952673912], [-0.22492900490760803, -0.07590500265359879, 0.11682099848985672], [0.2514230012893677, 0.03626200184226036, -0.08975999802350998], [0.017224999144673347, 0.05927899852395058, 0.003831000067293644], [-0.02304700016975403, -0.05492199957370758, -6.0999998822808266e-05], [0.0003260000084992498, -0.04999599978327751, -0.15696999430656433], [0.1657389998435974, 0.045549001544713974, 0.025009000673890114], [0.17242400348186493, 0.07183100283145905, 0.03987700119614601], [-0.1360509991645813, 0.1143300011754036, 0.04038500040769577], [-0.15401500463485718, -0.04595300182700157, 0.07674200087785721], [-0.04587800055742264, -0.15085500478744507, -0.001917000045068562], [0.011486999690532684, 0.017141999676823616, 0.15666599571704865], [0.01619499921798706, -0.05087200179696083, -0.14786599576473236], [0.10167200118303299, -0.07920700311660767, 0.08674199879169464], [0.42628100514411926, -0.1845259964466095, 0.07711300253868103]], "hash": "1424979598634651629315001871911538635975839683783316042168721065481007170673308259836255529950605400930567033385553106974202962025042375994929595230527159", "id": "MD_1424979598634651629315001"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923645851019256097648595
4923645851019256097648595256919427745737303663583166024670251565972733737845278890116698706525713059557317027656900425956371918421800454395879951187204656
2025-04-16T17:29:14
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-50,657.234122
[ [ 2.195001784717408, -0.8462562457739964, -0.9264897836220422 ], [ -0.09644095917800612, 0.008036212292145756, -0.7629264531050962 ], [ -1.4608942018252893, -1.4342912866405948, -4.085310361267763 ], [ -0.030764109486447293, 1.8588493138112254, 2.2369697022580928 ], [ 0.2174294871010757, 0.6734388701264717, -0.7602993400898636 ], [ -2.1018876788139513, -0.6400905716164336, -2.365148001948978 ], [ 2.710969984210964, -1.0682653901619092, 3.8748311268933193 ], [ -0.6587283145071049, -0.3566428322830452, 0.2508503160696105 ], [ -3.2506815437477306, 0.4420468389409652, 1.2413487108239216 ], [ 1.6011743935171585, -0.0159300610679538, 0.4415609203486471 ], [ -0.9257972216479694, -0.6399218407315033, 0.4128099682449536 ], [ -0.6566541258606633, -1.2339096504510692, 0.4276588943406977 ], [ -1.0212281460405115, 0.22769873056740456, 0.4594504996489138 ], [ 1.6290750514407404, -1.6936016141840347, -0.11275185425431233 ], [ 0.07783348799686458, 0.6163934871208174, -1.2635178912864273 ], [ 0.1438715391183109, -0.9678020379823551, -1.9519699074146732 ], [ 1.0623533721745122, 0.5348745230268365, 2.1235989695755078 ], [ 0.31871956486311676, -0.6794083650809793, -0.8213882328002604 ], [ -1.1001604438738932, -0.4508475053494947, 1.5474106209485168 ], [ -0.005303730380899435, -0.9914030741070061, 1.1769244307258029 ], [ 1.7328908212204936, -1.8243138675730892, 1.9361022096796683 ], [ -0.47046012653417324, 1.2318582194397532, -0.7478240505432853 ], [ -0.6341855988657459, 0.12514974756740055, -0.9499243696937911 ], [ 1.8780735853292365, 1.8084457643568348, 2.114142335875669 ], [ -0.8779718233479393, -0.7692282399435338, -2.2906669759018237 ], [ -0.03224540851844839, 0.27802098103127915, 2.5756489295702676 ], [ 0.976208779357037, -0.8873306346963465, 2.50224222609355 ], [ -4.5523679932674295, 0.243005799789879, 0.5665627813015972 ], [ 2.669553115688291, 0.18351931829218043, -0.8127611123664986 ], [ -0.5856424480690205, -0.7099687265752189, -1.0957149501954702 ], [ 0.3394943459938956, 0.12188658652723829, -0.016887681066281038 ], [ 0.15729519862221325, -0.6121030393351555, -0.407941608308503 ], [ 0.5625944376834728, 0.46978991671397685, -0.7298567202134351 ], [ 0.4092538216594805, 1.2917061367861866, -1.0639395134520762 ], [ 0.23078216204374497, 1.035864295850603, 0.5638539131294428 ], [ 0.2217479384355282, 0.4021918081634669, -0.06265087617539539 ], [ -0.806845850529106, 1.6222392457967678, 0.47223572892554594 ], [ -0.7614757932500072, -0.2883855125912304, -0.07877749903075693 ], [ 1.3248480453402511, 0.21779026404278015, -2.120012690664684 ], [ -0.606745770382172, 0.419283653790583, 1.737390649386344 ], [ 2.363336514467028, -1.2939660865300358, -1.4300582651368874 ], [ -2.091291237321889, 1.7245973104847228, -1.8961120269332101 ], [ 0.5212973381848583, 1.031990733474539, 1.3006304749758004 ], [ -0.7848923354061553, 1.3326052057533027, -1.1950698180093209 ], [ 0.16886006872215897, -0.4976162701985957, -0.014223178244897314 ] ]
[]
null
null
null
null
null
null
4.848182
2.04097
null
CO_4268393961565327685052711
4268393961565327685052711110075366778603529791077666413591955123829838256249543041194375222052885083439237587465573177960560793770281298246708206350398737
11849534538921890378758420509975619885866479752765453372500178071816466195780044648073795453691048331233093686749276793061021025781956384778061377808384432
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.439349412918091, 2.8186163902282715, -0.853712797164917 ], [ -0.9956739544868469, 2.691967725753784, -1.482978343963623 ], [ -0.3646020293235779, 1.304290771484375, -1.3121085166931152 ], [ -0.5228739976882935, 0.4189930558204651, -2.2167556285858154 ], [ 0.10598834604024887, 3.8419480323791504, -1.0387423038482666 ], [ -0.01725664921104908, 4.328316688537598, 0.9729557037353516 ], [ 0.40808072686195374, 1.1025655269622803, -0.2782580852508545 ], [ 1.1252723932266235, -0.20010419189929962, -0.048353161662817 ], [ 0.8066406846046448, -0.7336220741271973, 1.393924593925476 ], [ 1.5929694175720215, -0.6726281046867371, 2.293999433517456 ], [ 2.669356346130371, -0.09748874604701996, -0.26436373591423035 ], [ 3.374662399291992, -1.4896010160446167, -0.4530406892299652 ], [ 5.162459373474121, -1.4427801370620728, -0.9305406808853149 ], [ 5.730382442474365, -0.8367993235588074, 0.6696141958236694 ], [ -0.5458208918571472, -1.147547721862793, 1.778104305267334 ], [ -1.613134503364563, -1.1997979879379272, 0.7812161445617676 ], [ -2.6404151916503906, -0.02996964007616043, 0.8413838744163513 ], [ -2.5943984985351562, 0.8088495135307312, 1.7312748432159424 ], [ -2.415114402770996, -2.563516616821289, 0.8773944973945618 ], [ -2.955228805541992, -3.1568245887756348, -0.5446555018424988 ], [ -3.5527873039245605, -2.4537243843078613, -1.3950642347335815 ], [ -2.765936851501465, -4.574285984039307, -0.5984616279602051 ], [ -3.644031047821045, -0.026063965633511543, 0.0018598525784909725 ], [ -3.071692705154419, 2.0637080669403076, -1.3576397895812988 ], [ -2.308687686920166, 2.7289469242095947, 0.20986558496952057 ], [ -1.0917940139770508, 2.734799861907959, -2.668156385421753 ], [ -0.2023908495903015, 4.671053886413574, -1.829242467880249 ], [ 1.4110474586486816, 3.628932237625122, -1.2068579196929932 ], [ -1.476739525794983, 4.253415107727051, 1.224827527999878 ], [ 0.5892457962036133, 1.829250454902649, 0.45586714148521423 ], [ 0.6795834898948669, -0.87433260679245, -0.7919600009918213 ], [ 3.0646812915802, 0.5406864285469055, 0.5547393560409546 ], [ 2.7107350826263428, 0.4436293840408325, -1.188645839691162 ], [ 3.2384588718414307, -2.1748218536376953, 0.4675511121749878 ], [ 2.897047519683838, -2.113051652908325, -1.2686164379119873 ], [ 5.41097354888916, -1.559141993522644, 1.4403413534164429 ], [ 5.349864482879639, 0.1191699355840683, 0.8548516631126404 ], [ 6.844038963317871, -0.7407668232917786, 0.6773689389228821 ], [ -0.8791651725769043, -1.1156200170516968, 2.7956480979919434 ], [ -1.1562602519989014, -1.229296326637268, -0.285739928483963 ], [ -3.4178407192230225, -2.2812747955322266, 1.5180892944335938 ], [ -1.7046138048171997, -3.322899103164673, 1.527329921722412 ], [ -3.1186325550079346, -5.112655162811279, -1.4296722412109375 ], [ -2.291205883026123, -5.136120319366455, 0.15204015374183655 ], [ -3.598548650741577, -0.7039358019828796, -0.7025922536849976 ] ]
[ false, false, false ]
C12H22N4O5S2
C12H22N4O5S2
A22B12C5D4E2
[ "C", "H", "N", "O", "S" ]
[ 0.26666666666666666, 0.4888888888888889, 0.08888888888888889, 0.1111111111111111, 0.044444444444444446 ]
[ 7, 6, 6, 8, 6, 16, 7, 6, 6, 8, 6, 6, 16, 6, 7, 6, 6, 8, 6, 6, 8, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
45
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_045__ix_620" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7951/MD_9303945511823037464897951.json
null
{"cm5-atomic-charges": [-0.6296830177307129, 0.022182000800967216, 0.259429007768631, -0.39336898922920227, -0.11807800084352493, -0.15936000645160675, -0.4602600038051605, 0.03614300116896629, 0.29186099767684937, -0.33079400658607483, -0.16371199488639832, -0.15785099565982819, -0.08710700273513794, -0.23734700679779053, -0.4699710011482239, 0.023341000080108643, 0.2682400047779083, -0.3551729917526245, -0.12903599441051483, 0.29018598794937134, -0.32734501361846924, -0.59517502784729, -0.3812749981880188, 0.2869490087032318, 0.2669540047645569, 0.11763399839401245, 0.09945599734783173, 0.10361800342798233, 0.1393589973449707, 0.30589398741722107, 0.12340600043535233, 0.1034500002861023, 0.10257899761199951, 0.09321200102567673, 0.09816599637269974, 0.09982699900865555, 0.09858500212430954, 0.10346099734306335, 0.3300819993019104, 0.12246900051832199, 0.10397700220346451, 0.10066600143909454, 0.3307519853115082, 0.32801899313926697, 0.3458389937877655, 0.0001990000018849969], "hirshfeld-atomic-charges": [-0.26825401186943054, 0.024599000811576843, 0.15626400709152222, -0.34723201394081116, -0.047501999884843826, -0.11167600005865097, -0.11616399884223938, 0.04154599830508232, 0.20459499955177307, -0.2848910093307495, -0.06266999989748001, -0.056411001831293106, -0.062143001705408096, -0.10354100167751312, -0.16659900546073914, 0.014529000036418438, 0.21157799661159515, -0.30993399024009705, -0.0648450031876564, 0.2104640007019043, -0.27269598841667175, -0.19284400343894958, -0.1828249990940094, 0.13320200145244598, 0.09817299991846085, 0.060485001653432846, 0.05531400069594383, 0.07135199755430222, 0.08937200158834457, 0.12271499633789062, 0.04443899914622307, 0.045253001153469086, 0.03908900171518326, 0.043088000267744064, 0.04665499925613403, 0.04778800159692764, 0.0390390008687973, 0.054375000298023224, 0.15938900411128998, 0.05197000131011009, 0.056752998381853104, 0.053679998964071274, 0.15913699567317963, 0.15757499635219574, 0.15800699591636658, 0.0001990000018849969], "hirshfeld-atomic-dipoles": [[0.06727699935436249, -0.2040870040655136, 0.044929999858140945], [-0.038277000188827515, 0.015866000205278397, 0.029921000823378563], [-0.003106999909505248, 0.004176999907940626, 0.006905000191181898], [0.030751999467611313, 0.046227000653743744, 0.06832200288772583], [-0.01521500013768673, -0.02220500074326992, 0.009126000106334686], [-0.08527500182390213, -0.055893998593091965, -0.05707399919629097], [0.03623099997639656, -0.004238999914377928, 0.04800000041723251], [-0.0047599999234080315, 0.051235001534223557, 0.01832900010049343], [-0.016947999596595764, -0.033316001296043396, -0.05161599814891815], [-0.036260999739170074, 0.00481100007891655, -0.031067000702023506], [8.299999899463728e-05, -0.016718000173568726, 0.007788999937474728], [0.0009130000253207982, 0.03898800164461136, -0.0015869999770075083], [-0.050335999578237534, 0.0398159995675087, 0.14356699585914612], [0.006823999807238579, 0.012392999604344368, 0.015862999483942986], [-0.03150700032711029, 0.04769999906420708, 0.029069000855088234], [0.013275999575853348, 0.017830999568104744, 0.05206200107932091], [-0.040768999606370926, -0.0236239992082119, -0.0738930031657219], [-0.01018999982625246, -0.02976199984550476, -0.036462001502513885], [0.005282999947667122, -0.0052629997953772545, -0.03858700022101402], [0.013478999957442284, -0.010564000345766544, -0.019662000238895416], [0.014752999879419804, 0.027362000197172165, 0.05007600039243698], [0.0023880000226199627, -0.04520399868488312, -0.004333999939262867], [0.053286001086235046, -0.07066500186920166, -0.04854699969291687], [-0.11666899919509888, -0.10045299679040909, -0.11701399832963943], [0.002684999955818057, 0.01083299983292818, 0.1433030068874359], [-0.014487000182271004, 0.015778999775648117, -0.1501930058002472], [-0.04636299982666969, 0.09771399945020676, -0.13099299371242523], [0.14973899722099304, -0.009096999652683735, -0.02718699909746647], [-0.12945100665092468, -0.0077669997699558735, 0.041909001767635345], [0.054221998900175095, 0.06125900149345398, 0.11014299839735031], [-0.030724000185728073, -0.10297100245952606, -0.07831700146198273], [0.054099999368190765, 0.10223899781703949, 0.09657400101423264], [-0.000577000027988106, 0.07492700219154358, -0.13526299595832825], [-0.021554000675678253, -0.10090000182390213, 0.10658200085163116], [-0.07015000283718109, -0.09167700260877609, -0.11079800128936768], [-0.038548000156879425, -0.09918499737977982, 0.12008199840784073], [-0.04249599948525429, 0.15339800715446472, 0.04148099943995476], [0.16208100318908691, 0.022773999720811844, 0.0101500004529953], [-0.06817600131034851, -0.0037299999967217445, 0.20750799775123596], [0.0468829981982708, -0.025831999257206917, -0.10681799799203873], [-0.12183000147342682, 0.04052799940109253, 0.08078800141811371], [0.08102700114250183, -0.094029001891613, 0.07726600021123886], [-0.07078699767589569, -0.12413399666547775, -0.17096200585365295], [0.09429500252008438, -0.14105500280857086, 0.14198000729084015], [-0.010493000037968159, -0.026952000334858894, -0.1010340005159378], [-0.2253749966621399, -0.5634639859199524, 0.21031899750232697]], "hash": "9303945511823037464897951729193184534187344964828176369319557686034413134975531176247811226522926192190168968503777571396524743000567089094070745126757143", "id": "MD_9303945511823037464897951"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923668734597415253110686
4923668734597415253110686194307816244340326981604817852875696361222730750049642243547445947530902151730452549697208320793907116443386059005747821953303702
2025-04-16T21:27:46
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-12,607.051778
[ [ 0.5550498001302929, -1.488779248720767, -1.6724309312983172 ], [ -2.244861583816277, 0.15625807895641433, -1.590534261420467 ], [ 0.7522937210412072, -0.160621386654088, 1.911052997272581 ], [ -1.156577888479607, -1.015827541278992, -4.0846851091811 ], [ -0.3429525688576248, 0.5780486965995002, 0.3033803359090448 ], [ -0.007442666938497083, -0.5483723855993894, 0.4632450438664896 ], [ 1.1628902178305305, -0.6565384623342556, -1.1072593054784512 ], [ -2.064971854900877, 0.5033973684275743, 0.4470830174295349 ], [ -2.599905223394041, 0.7707681563586596, 1.040718311887854 ], [ 2.054488745418038, 0.6313665918492077, 0.24876355750443566 ], [ 0.8741267460296499, -1.3270920799450592, 1.4665322158583656 ], [ -0.47264886363358655, 0.40990874990508797, -1.054361944969587 ], [ 0.8530999076171774, 0.5320642845423177, -0.017806994173912495 ], [ 1.1067168729369898, 1.237233076141932, 3.152644489994615 ], [ -0.2968583220669957, 0.08991828009328216, -0.0941650309386705 ], [ -0.2726549942314323, 0.11413197304328483, 0.18899386002528037 ], [ -0.04436887338903294, 0.3426631312732467, 0.4469132728414809 ], [ 2.144576744756796, -0.16852726998666703, -0.04808357264651058 ] ]
[]
null
null
null
null
null
null
4.365115
1.848142
null
CO_1040014266067641481006671
10400142660676414810066715407414077246249758794737371880355025590024712278634240318097400750531424597138107307433596251636926924049410501462140391444180825
2961452416621443716076013245225663414734527570737880979056556766665572685066143755212554092897199043959599860223893381440969729840164576544399362927186115
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.519184410572052, -1.5144647359848022, 0.3437210023403168 ], [ 0.5301221013069153, -0.15544232726097107, -0.15465538203716278 ], [ 1.7978090047836304, 0.5264928340911865, 0.2050677388906479 ], [ 2.9635889530181885, -0.17583955824375153, -0.19593928754329681 ], [ -0.64371258020401, 0.6374459862709045, 0.4359607696533203 ], [ -0.7836592793464661, 1.8018487691879272, -0.36145123839378357 ], [ -2.002124547958374, -0.08247529715299606, 0.533203661441803 ], [ -2.21280574798584, -0.9192902445793152, -0.6329466700553894 ], [ 1.4294532537460327, -1.9844788312911987, -0.04281224310398102 ], [ -0.37777820229530334, -2.0021660327911377, 0.020160406827926636 ], [ 0.28695428371429443, 0.09297185391187668, -1.2912068367004395 ], [ 1.9314730167388916, 0.5252004265785217, 1.3304523229599 ], [ 1.6476235389709473, 1.529728889465332, -0.19094721972942352 ], [ 2.7348546981811523, -0.5141474008560181, -1.1838287115097046 ], [ -0.35556626319885254, 0.9694815278053284, 1.4481502771377563 ], [ -1.9528346061706543, -0.7204225659370422, 1.4219038486480713 ], [ -2.804217576980591, 0.6476909518241882, 0.5714672207832336 ], [ -3.2201497554779053, -0.9543336033821106, -0.7226976752281189 ] ]
[ false, false, false ]
C4H10FNO2
C4FH10NO2
A10B4C2DE
[ "C", "F", "H", "N", "O" ]
[ 0.2222222222222222, 0.05555555555555555, 0.5555555555555556, 0.05555555555555555, 0.1111111111111111 ]
[ 7, 6, 6, 8, 6, 9, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
18
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_018__ix_9185" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/0031/MD_9303853175398891559110031.json
null
{"cm5-atomic-charges": [-0.6575379967689514, -0.007656000088900328, -0.07450500130653381, -0.4259530007839203, -0.008306000381708145, -0.13849499821662903, -0.06980700045824051, -0.4479990005493164, 0.2767139971256256, 0.280923992395401, 0.0849670022726059, 0.10770200192928314, 0.10080599784851074, 0.31066200137138367, 0.10621699690818787, 0.10742700099945068, 0.11623600125312805, 0.3385710120201111, -3.300000025774352e-05], "hirshfeld-atomic-charges": [-0.2633030116558075, -0.005698000080883503, 0.0011690000537782907, -0.24654699862003326, 0.06191299855709076, -0.14408700168132782, 0.013571999967098236, -0.24803000688552856, 0.11673899739980698, 0.10902400314807892, 0.02568800002336502, 0.043616000562906265, 0.03586500138044357, 0.1741430014371872, 0.044982001185417175, 0.04336699843406677, 0.052046000957489014, 0.18550899624824524, -3.300000025774352e-05], "hirshfeld-atomic-dipoles": [[-0.017288999632000923, 0.006779999937862158, -0.18637199699878693], [0.003788999980315566, -0.04446199908852577, 0.01640300080180168], [0.07599300146102905, -0.020080000162124634, -0.033737000077962875], [-0.12722399830818176, 0.026833999902009964, -0.051924001425504684], [-0.01614299975335598, 0.04117099940776825, -0.018681000918149948], [0.009802999906241894, -0.06301599740982056, 0.03420799970626831], [-0.02616499923169613, -0.03080799989402294, -0.03929100185632706], [-0.07943300157785416, 0.053957000374794006, 0.08937200158834457], [0.13370400667190552, -0.10301300138235092, -0.06874500215053558], [-0.11514999717473984, -0.11097300052642822, -0.03752399981021881], [-0.018271999433636665, 0.03502900153398514, -0.1127299964427948], [0.024808000773191452, 0.0028280001133680344, 0.14203499257564545], [-0.015643000602722168, 0.13195300102233887, -0.05128699913620949], [-0.027334999293088913, -0.06082199886441231, -0.1780499964952469], [0.03193899989128113, 0.04213999956846237, 0.1344289928674698], [0.0015979999443516135, -0.079755999147892, 0.1252399981021881], [-0.12283000349998474, 0.10317900031805038, 0.004997999873012304], [-0.21371999382972717, -0.009469999931752682, -0.023124000057578087], [-0.4975709915161133, -0.0785290002822876, -0.25477999448776245]], "hash": "9303853175398891559110031202173314681304844797367835739490154017681569941849236071516152247241860023876237144689343421952944938179871341429458161905177066", "id": "MD_9303853175398891559110031"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923829487602242981361022
4923829487602242981361022285011072239711964267457195815364851388980631060803775825951524541465641225891439441808852131146607644959034601305407611471853797
2025-04-16T20:24:25
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-29,975.312011
[ [ -2.4658585963203885, -2.801562807705296, 3.243253127257676 ], [ 0.6487783114969893, -3.1071130004930763, -0.581919471291974 ], [ 4.57459525891892, 0.057062096435905436, -0.9039722947662528 ], [ -0.006928267248182384, -0.015825714586574953, -4.473175477842209 ], [ -0.11490267885690139, -0.5963323023039269, 2.085226048792509 ], [ -0.5539494253895787, 1.1147256344653296, 1.7124385497385017 ], [ 4.0667847339425665, 1.580310355826343, 2.4385857247412783 ], [ 1.2339134011526267, 2.369685945352277, -2.289857838068532 ], [ 0.2518436944456242, -0.16529413990154268, 0.3758579804729435 ], [ -1.4837505716353123, 3.3729588748152657, -1.3797846724229477 ], [ -0.6697292742306572, 1.431718406742477, 2.6859951776131523 ], [ -0.347192736968354, -1.4192713488278923, -0.18614085594023302 ], [ -5.133603873857975, -1.821062110693068, -2.7265062010245376 ] ]
[]
null
null
null
null
null
null
6.091305
3.477789
null
CO_1171830348380831416407532
11718303483808314164075321983732987232632344908451916788505506547241479704596753111649557759614956902535310631533635607195861595968944510891327828521502522
9587131760588892064117819067397208671345688893719029417806702297707459980596912617312654885136057414049104951077586338132645803845501161833623160171528146
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.995636224746704, 0.2621632218360901, 0.030935995280742645 ], [ -1.4389334917068481, -0.6249709725379944, -0.11437422037124634 ], [ -0.4881603419780731, 0.49423256516456604, -0.23457121849060059 ], [ 1.313376545906067, -0.11902350932359695, 0.041493143886327744 ], [ 1.5914392471313477, -0.6091856956481934, 1.3470507860183716 ], [ 1.6505542993545532, -0.9659597873687744, -1.1318645477294922 ], [ 2.067317247390747, 1.3194985389709473, -0.14346155524253845 ], [ -3.6478347778320312, -0.7358637452125549, 1.0347914695739746 ], [ -1.5028787851333618, -1.09536874294281, -1.1105823516845703 ], [ -1.0597838163375854, -1.59954833984375, 0.603233814239502 ], [ -0.5170621275901794, 1.2543081045150757, 0.4570675492286682 ], [ -0.41967305541038513, 1.1562843322753906, -1.1343305110931396 ], [ 3.151461362838745, 1.5595585107803345, 0.5108290910720825 ] ]
[ false, false, false ]
C2H6O3S2
C2H6O3S2
A6B3C2D2
[ "C", "H", "O", "S" ]
[ 0.15384615384615385, 0.46153846153846156, 0.23076923076923078, 0.15384615384615385 ]
[ 16, 6, 6, 16, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]
13
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_013__ix_598" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/8326/MD_1102230203134439093218326.json
null
{"cm5-atomic-charges": [-0.13903400301933289, -0.13585300743579865, -0.16440899670124054, 0.6284689903259277, -0.37627699971199036, -0.39603298902511597, -0.36154600977897644, 0.1226319968700409, 0.10537499934434891, 0.1277409940958023, 0.11211299896240234, 0.1309880018234253, 0.3457750082015991, -5.900000178371556e-05], "hirshfeld-atomic-charges": [-0.07626300305128098, -0.06281699985265732, -0.05351800099015236, 0.5247160196304321, -0.32598599791526794, -0.35346299409866333, -0.25501200556755066, 0.08304599672555923, 0.04772000014781952, 0.08933699876070023, 0.041127998381853104, 0.07501299679279327, 0.26603999733924866, -5.900000178371556e-05], "hirshfeld-atomic-dipoles": [[0.09863600134849548, -0.05525600165128708, -0.016222000122070312], [-0.001917000045068562, -0.006748000159859657, 0.026149999350309372], [-0.000514000013936311, -0.008456000126898289, -0.028852000832557678], [-0.029210999608039856, 0.07178899645805359, 0.019314000383019447], [-0.0033480001147836447, 0.004999000113457441, -0.029167000204324722], [-0.014964000321924686, 0.022047000005841255, 0.031127000227570534], [0.04006199911236763, -0.08280500024557114, 0.07442999631166458], [-0.04993300139904022, -0.08472699671983719, 0.0818139985203743], [-0.004379999823868275, -0.07433299720287323, -0.15362100303173065], [0.04345399886369705, -0.13872799277305603, 0.06933300197124481], [0.003978000022470951, 0.13719800114631653, 0.10005299746990204], [0.0008999999845400453, 0.1192220002412796, -0.12922899425029755], [0.18905599415302277, 0.06301800161600113, 0.10001999884843826], [0.2718159854412079, -0.032781001180410385, 0.14514799416065216]], "hash": "1102230203134439093218326978483727204979679829652947677493496495056635073585986806715690283687571579774332340294625123784757955016570833852833518392251217", "id": "MD_1102230203134439093218326"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4923418320285907257089726
4923418320285907257089726421393227561690036464336160527810410613232115575332290074356641357793196058949332349602504039531408744055891124186964654793157439
2025-04-16T16:32:15
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-13,061.030643
[ [ -3.3605637185006114, -7.660904841167975, -1.9393040923660063 ], [ -0.030223450925452422, -1.7040085945622885, 1.8818814597428881 ], [ -4.5418871139314625, -0.4117529293127751, -0.26005768017134545 ], [ 4.745473167065135, -3.6169227507698776, -0.4987994137993554 ], [ -2.039325165872715, 4.051458353675587, -1.088387599906843 ], [ 1.3438866064460109, -0.5257039056633335, -2.903408344093937 ], [ -2.8358780776249772, 3.7631190152616387, 1.0999851746038154 ], [ 1.4420011071177723, 3.005421952460478, 1.656826695005147 ], [ -5.315977175426299, -0.869574712152932, 2.222715819895927 ], [ 3.162683394768674, 2.917657968902984, 2.925606820576716 ], [ 1.7832451047030753, -1.3302462172142737, -2.718149840695101 ], [ -0.757340239301638, 1.8951802310219577, 1.285930867350169 ], [ -0.5933326027055994, 0.9102168073782048, 0.10484012312183878 ], [ 2.451148142071334, 3.7639733642542446, -0.6481230031127104 ], [ 0.7798688788917874, 0.32961623987782435, -2.4324432920338777 ], [ 3.5727561111540114, -1.8793624074806359, 1.9383943951828493 ], [ -0.30936797614946554, 0.7132286437653855, 0.7545358296100803 ], [ 1.6005142700430424, 3.465879768903356, -2.426160765554789 ], [ -1.8806684625851373, 1.490860178492981, 3.0183422069931796 ], [ -0.28517848536153984, 0.6249791470968222, -0.29801518541427496 ], [ -0.7006339399908421, -0.14173981014831347, 2.06503328531017 ], [ 0.5118131824452128, -0.07347704813785358, 1.1689638200958363 ], [ 2.310507984400259, -2.8844151968881167, -3.8999583944409273 ], [ -0.43484711387560476, -1.050721534311961, 2.0643926249360276 ], [ -0.4684151325376925, -0.4208672101251816, -0.6574205867924495 ], [ 2.4677144839991536, -0.06350902655471519, -0.4215366850106133 ], [ -1.1307185245361047, -0.19161590452489477, 0.5313809979518264 ], [ -1.8560537233368435, -2.7886135612632583, 0.886906399939102 ], [ 2.792738319273361, -2.0518066896935037, -1.4351087368395004 ], [ -2.4239399447515124, 0.7336506055239805, -1.9788626403224172 ] ]
[]
null
null
null
null
null
null
8.587418
3.476738
null
CO_7403985900722995721352637
7403985900722995721352637626953072455599894975242796638005530615572613480757528515082581432419874890158476242319108485220111023570921824281484040581469687
9528627761666869162429911006245592549645287823699126811227308539378089099209701528286707354268448296883528827794822594089010028754912077570823412536683543
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.0085644721984863, -0.5262517333030701, -0.9544165730476379 ], [ -2.025789499282837, -0.6396147012710571, 0.12154479324817657 ], [ -2.3736953735351562, 0.15116791427135468, 1.407564640045166 ], [ -0.8095433712005615, -0.250359445810318, -0.5632078647613525 ], [ 0.5612929463386536, -0.8174442052841187, 0.18686866760253906 ], [ 1.360090970993042, -1.9382966756820679, -0.3998401463031769 ], [ 2.630929946899414, -2.1894946098327637, 0.4710354506969452 ], [ 1.3399122953414917, 0.5268945693969727, 0.11079033464193344 ], [ 1.3245651721954346, 1.504328966140747, -1.2149916887283325 ], [ 0.544962465763092, 2.619457721710205, -0.28113216161727905 ], [ 0.7950916886329651, 1.7335277795791626, 1.1094199419021606 ], [ -2.6029341220855713, -1.2613314390182495, -1.8067213296890259 ], [ -3.214519500732422, 0.4169601500034332, -1.4037718772888184 ], [ -4.029157638549805, -1.4175313711166382, -0.6790074110031128 ], [ -2.0782358646392822, -1.6414425373077393, 0.7040018439292908 ], [ -3.4090282917022705, 0.9173887968063354, 1.025470495223999 ], [ -1.447983980178833, 0.6258626580238342, 1.7225768566131592 ], [ -2.8645944595336914, -0.7585129737854004, 2.2590088844299316 ], [ -0.5825084447860718, -0.7790096402168274, -1.5510882139205933 ], [ 0.34275034070014954, -1.136301040649414, 1.2271406650543213 ], [ 1.760675311088562, -1.663246989250183, -1.4874918460845947 ], [ 0.7149566411972046, -2.801103353500366, -0.6878122091293335 ], [ 2.1669297218322754, -1.3766112327575684, 1.6427937746047974 ], [ 3.2279913425445557, -1.4970481395721436, -0.10067541152238846 ], [ 2.3883213996887207, 0.4355893135070801, 0.48363688588142395 ], [ 0.3574872314929962, 1.1951470375061035, -1.7727700471878052 ], [ 2.276670455932617, 1.7797396183013916, -1.7379125356674194 ], [ 1.2256420850753784, 3.68350887298584, -0.40158846974372864 ], [ -0.5951741337776184, 3.061687707901001, -0.13596601784229279 ], [ 1.7107164859771729, 1.8790866136550903, 1.721116304397583 ] ]
[ false, false, false ]
C8H19N3
C8H19N3
A19B8C3
[ "C", "H", "N" ]
[ 0.26666666666666666, 0.6333333333333333, 0.1 ]
[ 6, 6, 6, 7, 6, 6, 7, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
30
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_030__ix_1183" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/8188/MD_2673303037526762483878188.json
null
{"cm5-atomic-charges": [-0.20943500101566315, -0.015185999684035778, -0.2030940055847168, -0.4674449861049652, -0.012639000080525875, -0.07758700102567673, -0.5292159914970398, -0.013212000019848347, -0.16186200082302094, -0.04697800055146217, -0.5030480027198792, 0.06853199750185013, 0.10654500126838684, 0.05727199837565422, 0.08042699843645096, 0.06465599685907364, 0.09640000015497208, 0.06437399983406067, 0.2554570138454437, 0.11111699789762497, 0.08667699992656708, 0.0984169989824295, 0.18185000121593475, 0.2692520022392273, 0.07843700051307678, 0.09344299882650375, 0.10789400339126587, 0.05359699949622154, 0.10854600369930267, 0.2567789852619171, -2.9000000722589903e-05], "hirshfeld-atomic-charges": [-0.10006099939346313, -0.010037999600172043, -0.10045299679040909, -0.17857199907302856, 0.011396000161767006, -0.02622999995946884, -0.24726399779319763, 0.005994000006467104, -0.07758399844169617, -0.00817199982702732, -0.25228598713874817, 0.021911999210715294, 0.048822999000549316, 0.030866000801324844, 0.022512000054121017, 0.03425699844956398, 0.035294000059366226, 0.035509999841451645, 0.11217000335454941, 0.044725000858306885, 0.03487800061702728, 0.04138600081205368, 0.11996100097894669, 0.10675299912691116, 0.012280000373721123, 0.034324001520872116, 0.05893399938941002, 0.015809999778866768, 0.06528700143098831, 0.10756000131368637, -2.9000000722589903e-05], "hirshfeld-atomic-dipoles": [[0.018616000190377235, 0.07961100339889526, 0.0028550000861287117], [0.055695001035928726, 0.03277499973773956, -0.003369000041857362], [0.04252199828624725, -0.002804999938234687, -0.010236999951303005], [-0.012725000269711018, -0.11612500250339508, 0.03851199895143509], [-0.06340599805116653, -0.010669000446796417, -0.026706000789999962], [0.02249000035226345, -0.03723999857902527, 0.03756999969482422], [-0.073853999376297, 0.18531100451946259, -0.12078399956226349], [-0.04687400162220001, -0.005934999790042639, -0.00911100022494793], [0.0763159990310669, 0.02534399926662445, -0.014260999858379364], [-0.03903599828481674, -0.04293699935078621, -0.009758000262081623], [0.16273799538612366, 0.032843999564647675, -0.11044000089168549], [0.04457100108265877, -0.08126699924468994, -0.08719799667596817], [-0.025025999173521996, 0.15060199797153473, -0.0815109983086586], [-0.06155800074338913, -0.10025999695062637, 0.01800600066781044], [-0.012373999692499638, -0.09817499667406082, 0.07745300233364105], [-0.0941850021481514, 0.0606129989027977, -0.052184998989105225], [0.10558599978685379, 0.04048499837517738, 0.04457499831914902], [-0.0391790010035038, -0.10051999986171722, 0.06786300241947174], [0.04251600056886673, -0.0698309987783432, -0.14373399317264557], [-0.03561300039291382, -0.05061100050806999, 0.12861299514770508], [0.04544299840927124, 0.01560600008815527, -0.11821600049734116], [-0.08743199706077576, -0.11373399943113327, -0.050700001418590546], [-0.047240000218153, 0.06590399891138077, 0.09320099651813507], [0.11600100249052048, 0.0972369983792305, -0.11226599663496017], [0.12175499647855759, 0.010338000021874905, 0.045426998287439346], [-0.11151300370693207, -0.01627800054848194, -0.07211299985647202], [0.14514300227165222, 0.04186499863862991, -0.07788199931383133], [0.061434000730514526, 0.0989840030670166, -0.0291300006210804], [-0.13422100245952606, 0.07520800083875656, 0.03310000151395798], [0.14826300740242004, 0.014557000249624252, 0.11186599731445312], [0.32485100626945496, 0.18089699745178223, -0.43056198954582214]], "hash": "2673303037526762483878188834459965148674745278566713826665414421280757403231686790034910998220137207394274752016692821670374518424676022275785303524116699", "id": "MD_2673303037526762483878188"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922191883683628802105003
4922191883683628802105003321337325373619890425226957304229768144862162145680629503041075555134923222300532200946190211519596073671789339911616143221303232
2025-04-16T21:27:46
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-9,425.803196
[ [ 0.803056273456836, 1.0920865012347032, 1.7116492804864336 ], [ 3.7261103361424386, -1.292765051069144, 1.3575691657276916 ], [ 0.3814128708498811, 0.37612146725735635, -3.646739814448706 ], [ -2.284595299672453, -0.2374115017040097, -1.401209997533324 ], [ -0.3187203251404595, -1.245901454292826, 0.08675348626998038 ], [ -2.9634076073167304, 2.948132317687182, -1.8690064163695013 ], [ 0.3151608079921003, 0.015245779781272313, -0.5044003769832626 ], [ 2.8353085792101145, -1.3543338308382733, 0.8293026185677891 ], [ 0.884009236411731, 1.2151145808356085, 1.709385884151964 ], [ -2.565365316862161, -0.22158630347246336, -0.12972282845522307 ], [ -0.0470674746492382, -1.0279860992845884, -2.297674097373692 ], [ -0.08695775378503892, 1.2248901255381452, -1.1026668248470999 ], [ 0.5184971353612637, -0.6853628572292569, 0.39382381559068624 ], [ -1.3672541867412868, -0.20611692770860465, 2.762816438691548 ], [ -0.6279829015076444, 0.27641208211858953, 0.35083507366191485 ], [ 1.0360127019879042, -0.3183763756706075, 1.3433536013435994 ], [ -0.4711246596168773, -1.1235785065847268, -0.16042657825630197 ], [ -0.5852636778968714, -0.45949130119964043, 0.17831347124329106 ], [ -1.0305775299498687, 1.1691151659721961, 0.8905059583608451 ], [ 0.26375939452537367, 0.3621415128217769, -0.5582728692119151 ], [ 1.0873141896692178, -0.8944891020445748, 0.7359446156927841 ], [ 0.497675064979767, 0.38813977943579653, -0.6801338724065704 ] ]
[]
null
null
null
null
null
null
4.578914
2.046297
null
CO_1193251554073666727099824
11932515540736667270998244010568858479865367462505221374870527702675578444755273889347271710272650033353142305537512460037972150921154667854180978018941971
12182291580486096299987797098765742099805096493374000962007027042697782027695500691205064654805536572141829161678192121226553095697990397645974544319811627
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.3088066577911377, -1.308152437210083, -0.13419242203235626 ], [ 1.5445424318313599, 0.07562717795372009, -0.4241335093975067 ], [ 2.106008768081665, 1.1345704793930054, 0.46911901235580444 ], [ 0.10786404460668564, -0.12478157877922058, -0.3677271604537964 ], [ -0.9014914631843567, 1.0944762229919434, -0.6552992463111877 ], [ -1.7374086380004883, 0.2985723316669464, 0.4522903859615326 ], [ -2.835989236831665, -0.6242814660072327, -0.18231183290481567 ], [ -0.6104003190994263, -0.34988680481910706, 0.9106130003929138 ], [ 1.8661715984344482, -2.149198055267334, -0.8120474815368652 ], [ 3.4817357063293457, -1.1859748363494873, -0.2712916433811188 ], [ 2.208529233932495, -1.3705273866653442, 1.0434263944625854 ], [ 1.852181315422058, 0.17638562619686127, -1.4410401582717896 ], [ 1.7607699632644653, 2.035538911819458, 0.07421791553497314 ], [ 1.5746492147445679, 1.021144151687622, 1.2660332918167114 ], [ -0.032883308827877045, -0.9348708987236023, -1.12510347366333 ], [ -1.4224815368652344, 1.1990840435028076, -1.6730401515960693 ], [ -0.5002702474594116, 2.0979695320129395, -0.32431459426879883 ], [ -2.137747287750244, 1.0360110998153687, 1.165851354598999 ], [ -2.3010573387145996, -1.3772320747375488, -0.8799741268157959 ], [ -3.3501062393188477, -1.2093534469604492, 0.620324969291687 ], [ -3.62040376663208, -0.021199453622102737, -0.7610615491867065 ], [ -0.7662890553474426, -1.279325008392334, 1.3281378746032715 ] ]
[ false, false, false ]
C6H14N2
C3H7N
A7B3C
[ "C", "H", "N" ]
[ 0.2727272727272727, 0.6363636363636364, 0.09090909090909091 ]
[ 6, 6, 7, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
22
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_022__ix_4591" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/0044/MD_9532576907720878382840044.json
null
{"cm5-atomic-charges": [-0.22529299557209015, -0.013799999840557575, -0.7182139754295349, 0.01549100037664175, -0.15434299409389496, 0.012400000356137753, -0.23736600577831268, -0.5617420077323914, 0.0847800001502037, 0.08455900102853775, 0.08090899884700775, 0.10987699776887894, 0.2844470143318176, 0.31104299426078796, 0.09241700172424316, 0.08857099711894989, 0.09200199693441391, 0.0914440006017685, 0.08386000245809555, 0.08431199938058853, 0.08776400238275528, 0.3070099949836731, 0.00012799999967683107], "hirshfeld-atomic-charges": [-0.10812599956989288, 0.006895999889820814, -0.263496994972229, 0.020021000877022743, -0.07200200110673904, 0.009525000117719173, -0.11005400121212006, -0.21053600311279297, 0.041204001754522324, 0.04233099892735481, 0.03378000110387802, 0.0386510007083416, 0.10853499919176102, 0.09352999925613403, 0.027094999328255653, 0.04110800102353096, 0.03914399817585945, 0.025623999536037445, 0.036021001636981964, 0.03488200157880783, 0.04258299991488457, 0.12341400235891342, 0.00012799999967683107], "hirshfeld-atomic-dipoles": [[-0.012377999722957611, 0.008709999732673168, -0.03210499882698059], [0.013945000246167183, 0.05224600061774254, 0.03341799974441528], [-0.22480100393295288, -0.009619999676942825, -0.019384000450372696], [0.010134000331163406, -0.010584999807178974, 0.04411900043487549], [0.004226999823004007, 0.020788999274373055, -0.008599000051617622], [-0.03126800060272217, -0.030712999403476715, 0.03443799912929535], [0.0004830000107176602, 0.013667999766767025, 0.013491000048816204], [-0.05119600147008896, -0.12407100200653076, -0.07607000321149826], [-0.05197099968791008, -0.09746500104665756, -0.09681099653244019], [0.14708499610424042, 0.013585000298917294, -0.01394100021570921], [-0.0045449999161064625, 0.013887999579310417, 0.1388940066099167], [0.04817900061607361, 0.009185000322759151, -0.14402000606060028], [-0.054099999368190765, 0.16536200046539307, -0.06282000243663788], [-0.08292300254106522, 1.700000029813964e-05, 0.15971499681472778], [-0.0026020000223070383, -0.08880999684333801, -0.09124000370502472], [-0.07011300325393677, 0.022112999111413956, -0.1304910033941269], [0.04592999815940857, 0.13458900153636932, 0.03954600170254707], [-0.043547000735998154, 0.09693799912929535, 0.08886100351810455], [0.06025800108909607, -0.09456600248813629, -0.08085999637842178], [-0.06762699782848358, -0.075934998691082, 0.11089599877595901], [-0.10428600013256073, 0.08162599802017212, -0.07064100354909897], [-0.035801000893116, -0.17576199769973755, 0.08886700123548508], [-0.5069169998168945, -0.07480999827384949, -0.07473699748516083]], "hash": "9532576907720878382840044667460250215161163857626725761059846242679680312338902180006554061819777761888620346579333514098075974421372310688509930717067673", "id": "MD_9532576907720878382840044"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922708248697314581409354
4922708248697314581409354665056016477015599313518608371391856368259108476848331007379724218747245662440568786408516963864690916356382868239657207716760859
2025-04-16T18:48:00
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-20,134.006667
[ [ -0.11853700729578547, 0.8870241922420693, -0.21283959141268977 ], [ 1.609429383534231, 1.3174649413798236, -0.012740195515364294 ], [ -2.8711932643058193, -1.1416751347479974, 0.41051631287224327 ], [ 0.3641438552593304, 1.1509674471714937, 2.3732397857631438 ], [ 0.45923356718045427, -0.9488472087546083, 0.4970868637422733 ], [ 2.1125871125433764, 0.9084504296852571, -2.957603143230752 ], [ -4.389577003160387, -1.9832988079321026, 4.030308857185154 ], [ 1.8703931622426446, 0.15038027344944024, -0.3011525965819493 ], [ 0.12030983467485717, -0.14098937839716977, 0.2940710693008056 ], [ 0.24702348540754665, -0.8737170072270736, 0.1662843884691622 ], [ 0.5324374286621306, -0.5231291504144371, -0.6501564408935816 ], [ -0.22852652053817124, -1.0882130402289518, -0.888396847641794 ], [ -0.20704421264095688, -0.028386782424347046, -0.6515677183823171 ], [ 0.6794210363700248, 0.5470551290753718, -0.896180567076685 ], [ 0.5840675588961292, 2.628906661539587, -1.2495878870722654 ], [ -0.764168644912808, -0.8619926182693336, 0.048717764327595066 ] ]
[]
null
null
null
null
null
null
6.280545
1.975798
null
CO_3164574914599797948551975
3164574914599797948551975714529684188818147507549062243189143012935391359069525001579041660839046430974620487360106977226177975921130580505113771604869482
8961252766522236402413106362142920084380255060585482288931072902070224105984256778095378916117590502169082955256893779797587776948806256889979781045155749
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.185528516769409, -1.4036123752593994, -0.05849350243806839 ], [ -2.961491823196411, -0.003847653279080987, 0.007418844848871231 ], [ -1.4509021043777466, 0.39384353160858154, -0.40367987751960754 ], [ -0.7923477292060852, 1.6462703943252563, -0.1257670372724533 ], [ -0.468217670917511, 0.4614100754261017, 0.653678834438324 ], [ 0.7531828880310059, -0.22735387086868286, 0.5793968439102173 ], [ 1.746862769126892, 0.32865431904792786, -0.2183951735496521 ], [ 3.189401865005493, -0.5174432992935181, -0.11337112635374069 ], [ -3.4823498725891113, -1.5697160959243774, -0.967147707939148 ], [ -3.0674760341644287, 0.4039997160434723, 1.0273388624191284 ], [ -3.743649959564209, 0.6099909543991089, -0.4916047155857086 ], [ -1.025297999382019, 0.04643756151199341, -1.317547082901001 ], [ -1.1878517866134644, 2.399731159210205, 0.5697394609451294 ], [ -0.03568044304847717, 1.9652955532073975, -0.7905424237251282 ], [ 0.713585615158081, -1.2995985746383667, 1.120161533355713 ], [ 4.041357040405273, 0.5679261088371277, -0.2597099244594574 ] ]
[ false, false, false ]
C4H8N2OS
C4H8N2OS
A8B4C2DE
[ "C", "H", "N", "O", "S" ]
[ 0.25, 0.5, 0.125, 0.0625, 0.0625 ]
[ 8, 6, 6, 6, 7, 6, 7, 16, 1, 1, 1, 1, 1, 1, 1, 1 ]
16
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_016__ix_7609" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/2076/MD_2176770323523918376932076.json
null
{"cm5-atomic-charges": [-0.45819801092147827, -0.05263499915599823, 0.004801999777555466, -0.073512002825737, -0.3982259929180145, 0.19615599513053894, -0.25756800174713135, -0.1633470058441162, 0.3506459891796112, 0.11068599671125412, 0.09764400124549866, 0.12251199781894684, 0.12278900295495987, 0.1259620040655136, 0.13821400701999664, 0.1340949982404709, 1.8999999156221747e-05], "hirshfeld-atomic-charges": [-0.2518770098686218, 0.02261899970471859, 0.008454999886453152, -0.026990000158548355, -0.16540899872779846, 0.10670100152492523, -0.2294580042362213, -0.04439999908208847, 0.18082499504089355, 0.04737100005149841, 0.040213000029325485, 0.048215001821517944, 0.0590750016272068, 0.05326699838042259, 0.08289600163698196, 0.06851699948310852, 1.8999999156221747e-05], "hirshfeld-atomic-dipoles": [[-0.016787000000476837, 0.09236700087785721, -0.10647600144147873], [-0.008690999820828438, -0.0838090032339096, -0.02266700007021427], [-0.05560699850320816, -0.050018999725580215, -0.019967999309301376], [0.017575999721884727, 0.0884919986128807, -0.01727999933063984], [0.0800739973783493, -0.008476999588310719, -0.1108660027384758], [-0.0650079995393753, -0.024862999096512794, 0.058350998908281326], [0.04778699949383736, -0.11562400311231613, 0.0520160011947155], [-0.037714000791311264, 0.14966599643230438, -0.012488000094890594], [-0.06926699727773666, -0.0464709997177124, -0.19992199540138245], [-0.029743999242782593, 0.0680060014128685, 0.13324099779129028], [-0.10811000317335129, 0.08405400067567825, -0.05090000107884407], [0.054850999265909195, -0.04026300087571144, -0.14079399406909943], [-0.048611000180244446, 0.11492200195789337, 0.10184799879789352], [0.0925389975309372, 0.06740099936723709, -0.1028750017285347], [-0.02829499915242195, -0.13530899584293365, 0.07010599970817566], [0.0911329984664917, 0.10109899938106537, -0.012267000041902065], [-0.08387300372123718, 0.2611739933490753, -0.3809399902820587]], "hash": "2176770323523918376932076448320947000283204146174026052687583339499783229363978511526423589913022232477482472372665176974225299071460977656657030241075353", "id": "MD_2176770323523918376932076"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922334567963923894797012
4922334567963923894797012264433619863151899518527961470695186701587066447948342523948461284331071860416630766305839383670276050165500652622956813365793529
2025-04-17T17:45:49
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-22,814.867035
[ [ 1.0824994039428517, 0.9977826119750272, -0.17253094115865036 ], [ -0.860847640591179, -0.04966473093965727, -0.48945144907437116 ], [ -0.7714562073538321, -0.8971768345066011, -1.2855394765741306 ], [ -1.6976797418504495, -1.161076500201709, -0.16307430745881166 ], [ 0.9201739063101859, 0.44279789158527216, -0.09132895569578797 ], [ 0.8298272606194304, -0.96600960811913, 0.5715968310136071 ], [ -2.4723229811398584, 1.128642967390446, -0.887596224914741 ], [ 1.4630699128395637, -0.7168742243089421, 1.0978466664941786 ], [ 1.2581783114529512, -0.06329924702892184, -0.05489298082757915 ], [ -1.447784486178779, 1.08532956169375, 0.2227241092010181 ], [ -0.29010328321939927, -0.4759726441205427, 1.0010407551847273 ], [ -0.018512739040325986, -0.3235978590901791, -0.5547374781978985 ], [ -0.09195448655080984, -0.24056072251307453, 0.20419802570941603 ], [ 0.05662305527741123, 0.0388957508403061, 0.5003357315683922 ], [ 0.846328776232493, 0.7780003199239767, 0.7918156236296984 ], [ 0.00996699362481458, 0.17550256118045296, 0.28568113005539814 ], [ -0.16268996191948248, 0.43135232167169013, -0.7190067008849932 ], [ -0.042002747746448944, -0.38398597883120167, -1.1002620169268822 ], [ 0.35437327770209953, 0.014034070343270623, 0.8493672499752999 ], [ 0.32132691066743835, 0.08811260873300443, 0.024329486357123023 ], [ 0.7129863687188349, 0.09776773184009692, -0.030514995111634344 ] ]
[]
null
null
null
null
null
null
2.859028
1.188635
null
CO_7338496591654498441433692
7338496591654498441433692077725225933323124179907780857167712753652641742446516561499503812929241114943261156236412753827466978220322850485105069269121833
8365840699939308335798119735941243793464337557414301902202805034800647604338402890581759678816543066020873058740770638490716751676966149040508099400498612
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.6737070083618164, -1.3520745038986206, -0.7305429577827454 ], [ 1.2560944557189941, -1.3930482864379883, -0.2313675880432129 ], [ 1.0508793592453003, -2.127514600753784, 0.9697074890136719 ], [ 0.6904590725898743, 0.006382127292454243, -0.06811704486608505 ], [ -0.6749630570411682, 0.17452029883861542, 0.029686320573091507 ], [ -1.6404575109481812, -0.8757663369178772, -0.09211038053035736 ], [ -2.9367623329162598, -0.3125605881214142, 0.3593233823776245 ], [ -4.004774570465088, -0.0695333257317543, -0.4767480790615082 ], [ 1.4543343782424927, 0.9980171918869019, -0.016924211755394936 ], [ 0.7723453044891357, 2.498478889465332, 0.12836876511573792 ], [ 2.77671217918396, -0.7664985060691833, -1.6898283958435059 ], [ 3.277585029602051, -0.8241907954216003, 0.04022996872663498 ], [ 3.0874643325805664, -2.3417251110076904, -0.9193736910820007 ], [ 0.6475608348846436, -1.9043563604354858, -1.005934476852417 ], [ 1.5508040189743042, -1.7615553140640259, 1.679456114768982 ], [ -1.6886839866638184, -1.2596478462219238, -1.128678560256958 ], [ -1.3404817581176758, -1.7023292779922485, 0.6067137122154236 ], [ -2.9918293952941895, -0.017539387568831444, 1.4420055150985718 ], [ -4.0192060470581055, -0.2792675793170929, -1.5695291757583618 ], [ -4.959539890289307, 0.2916801869869232, -0.0832989513874054 ], [ 1.8848239183425903, 3.2072081565856934, 0.13503246009349823 ] ]
[ false, false, false ]
C6H11NO2S
C6H11NO2S
A11B6C2DE
[ "C", "H", "N", "O", "S" ]
[ 0.2857142857142857, 0.5238095238095238, 0.047619047619047616, 0.09523809523809523, 0.047619047619047616 ]
[ 6, 6, 8, 6, 8, 6, 6, 6, 7, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_021__ix_6600" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/4297/MD_1078042025846579000024297.json
null
{"cm5-atomic-charges": [-0.24563099443912506, 0.0217250008136034, -0.4663409888744354, 0.24484899640083313, -0.2219190001487732, -0.04780999943614006, -0.10425399988889694, -0.18816600739955902, -0.28648799657821655, -0.14798499643802643, 0.09993299841880798, 0.09491699934005737, 0.09565100073814392, 0.11658699810504913, 0.36256900429725647, 0.10790500044822693, 0.10941900312900543, 0.11194100230932236, 0.10245499759912491, 0.10249499976634979, 0.13814899325370789, 9.999999974752427e-07], "hirshfeld-atomic-charges": [-0.1083969995379448, 0.05558200180530548, -0.24605199694633484, 0.1361279934644699, -0.15197299420833588, 0.025133000686764717, -0.04912099987268448, -0.09145399928092957, -0.22958099842071533, -0.015296000055968761, 0.049768999218940735, 0.03914500027894974, 0.04235000163316727, 0.047508999705314636, 0.17925800383090973, 0.046564001590013504, 0.04503700137138367, 0.05948600172996521, 0.05354899913072586, 0.05161599814891815, 0.06075099855661392, 9.999999974752427e-07], "hirshfeld-atomic-dipoles": [[-0.004693999886512756, -0.015922000631690025, -0.015418999828398228], [0.0041069998405873775, -0.030813999474048615, 0.07044299691915512], [0.08117599785327911, 0.12018299847841263, -0.0025239998940378428], [-0.1187480017542839, -0.06714300066232681, -0.00860000029206276], [0.02045699954032898, -0.12025199830532074, -0.017869999632239342], [0.04507799819111824, 0.04130300134420395, -0.007561999838799238], [0.08799199759960175, -0.028790999203920364, 0.08093000203371048], [-0.09806499630212784, 0.026069000363349915, -0.07779700309038162], [-0.11480200290679932, 0.06404999643564224, 0.00748499995097518], [0.1725360006093979, -0.039326999336481094, -0.016170000657439232], [0.020889999344944954, 0.06706699728965759, -0.13556300103664398], [0.08645699918270111, 0.055654000490903854, 0.10454200208187103], [0.06222200021147728, -0.14142300188541412, -0.03385800123214722], [-0.0650470033288002, -0.07079000025987625, -0.11208099871873856], [0.10619299858808517, 0.0694660022854805, 0.17250600457191467], [-0.013117000460624695, -0.056814998388290405, -0.13688699901103973], [-0.0022140000946819782, -0.10390499979257584, 0.08708799630403519], [-0.007464999798685312, 0.041255999356508255, 0.15690000355243683], [-0.014907999895513058, -0.024126999080181122, -0.15858200192451477], [-0.1464270055294037, 0.053068000823259354, 0.05534999817609787], [0.11329899728298187, 0.08772300183773041, 0.0015450000064447522], [0.21491800248622894, -0.07347100228071213, 0.013876000419259071]], "hash": "10780420258465790000242970350504478713164403942765916955748731975075289676305262123424762212847869324805029458259471589459032927851752231646596608067348773", "id": "MD_1078042025846579000024297"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922035758740722207447842
4922035758740722207447842850626513182305822484124348201755614266528807254368575715764479039658997335638091744151912752580621912529080747176957862837399081
2025-04-16T15:14:06
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-31,941.621783
[ [ 1.1907877332744292, -4.085277922767807, 2.8591255341001016 ], [ -2.2487813710547786, -0.10964346033855223, -1.5144771297566733 ], [ 2.209209239476511, -0.2614613548866536, 0.44621153685413917 ], [ 0.19530895171721585, -0.10296573536106711, 0.10817873535262269 ], [ 0.8637875823903678, -0.2150188250453189, -0.2790368129314816 ], [ -0.13057123461326683, 0.013059240358552854, 0.22599545589390377 ], [ 1.1017423275983378, 2.5358939259484945, -0.34715553406371635 ], [ -1.9021705250219736, -1.8077227912890528, 0.9726454101368078 ], [ 0.4030151124979115, 2.040945266204921, -0.624783451708803 ], [ -1.28402551095897, -2.0759624241674124, 0.3701428743173141 ], [ 0.09554756994385069, 0.8794973451787094, -0.03411247227415174 ], [ -2.211613135063917, 2.1737344959240072, -1.8327251706118275 ], [ 1.343941751895937, 1.7317572983876364, -0.013223937021833321 ], [ 0.37382145089754515, -0.7168355008496189, -0.3367849202850232 ] ]
[]
null
null
null
null
null
null
5.126604
2.095042
null
CO_7984062596197302748765027
7984062596197302748765027256667968318555234160420439736302824779122367780972895086726789078756078380431129666407817585311999555693221778699021949601082914
9543918231263451934717514431447679044662318597646371859513189449667267187718729277281553911212101048430259240040258688226825222591342768040593889837896386
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.46087384223938, -0.7718333601951599, -0.07603871077299118 ], [ 2.205540895462036, -1.2230643033981323, 0.23074433207511902 ], [ 1.0436002016067505, -0.4363917410373688, 0.038057733327150345 ], [ -0.523457944393158, -1.2579617500305176, -0.06296150386333466 ], [ -1.6837290525436401, 0.008160575293004513, 0.1325799524784088 ], [ -3.2736940383911133, -0.22003178298473358, -0.13373908400535583 ], [ -1.1153059005737305, 1.3508025407791138, 0.35618171095848083 ], [ 0.07314241677522659, 1.858802080154419, 0.10621848702430725 ], [ 1.2100883722305298, 1.0042328834533691, -0.09727665781974792 ], [ 2.270986557006836, 1.6471853256225586, -0.29735395312309265 ], [ 3.5510973930358887, 0.2232706993818283, -0.16551797091960907 ], [ 4.2549052238464355, -1.3626205921173096, 0.4413932263851166 ], [ 1.9439282417297363, -2.3378746509552, 0.39696016907691956 ], [ -1.8626753091812134, 2.116417169570923, 0.6802247166633606 ] ]
[ false, false, false ]
C5H4N2OS2
C5H4N2OS2
A5B4C2D2E
[ "C", "H", "N", "O", "S" ]
[ 0.35714285714285715, 0.2857142857142857, 0.14285714285714285, 0.07142857142857142, 0.14285714285714285 ]
[ 7, 6, 6, 16, 6, 16, 6, 7, 6, 8, 1, 1, 1, 1 ]
14
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_014__ix_4014" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/6705/MD_1274808331869378886206705.json
null
{"cm5-atomic-charges": [-0.5702019929885864, 0.08256500214338303, -0.09721799939870834, 0.06553500145673752, 0.011133999563753605, -0.13527099788188934, 0.1090259999036789, -0.3376469910144806, 0.26952001452445984, -0.31609100103378296, 0.33404800295829773, 0.3157149851322174, 0.1349560022354126, 0.13391399383544922, -1.5999999959603883e-05], "hirshfeld-atomic-charges": [-0.15632399916648865, 0.0628879964351654, -0.09074000269174576, 0.06888800114393234, 0.014476999640464783, -0.15048900246620178, 0.0717260017991066, -0.1710059940814972, 0.17742900550365448, -0.2701430022716522, 0.12402500212192535, 0.17005999386310577, 0.07958299666643143, 0.06961199641227722, -1.5999999959603883e-05], "hirshfeld-atomic-dipoles": [[0.03933800011873245, 0.07365400344133377, 0.0667480006814003], [0.1038220003247261, -0.0613120011985302, 0.04374999925494194], [-0.06371500343084335, 0.02403699979186058, -0.019595999270677567], [0.048145998269319534, 0.033466000109910965, 0.002131999935954809], [0.08035799860954285, 0.028015000745654106, 0.02889000065624714], [-0.07216399908065796, 0.005892000161111355, -0.01955300010740757], [-0.030036000534892082, -0.011556999757885933, 0.031125999987125397], [0.034977998584508896, -0.15012699365615845, -0.04541200026869774], [-0.012757999822497368, 0.029844999313354492, -0.012323999777436256], [-0.02082199975848198, -0.05993900075554848, 0.009566999971866608], [0.08222299814224243, 0.1281840056180954, -0.011354999616742134], [0.151077002286911, -0.10678000003099442, 0.09718400239944458], [-0.0260429996997118, -0.15382899343967438, 0.019435999915003777], [-0.08167500048875809, 0.12706400454044342, 0.054381001740694046], [0.2327280044555664, -0.09338600188493729, 0.24497300386428833]], "hash": "12748083318693788862067057033180581017520695818515982131564469414837935741278116792710837630761389424064551414028926331550027528575148339422777907549147579", "id": "MD_1274808331869378886206705"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922065767688973823626522
4922065767688973823626522807944257159515313308162669088761869510813253989751344988587962988539023867793657760602296636507429441751976688409274747527752212
2025-04-16T16:49:41
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-31,467.389364
[ [ 2.08063235171741, -1.1291103859007576, 1.2272469853006147 ], [ -0.8685203595340312, -0.6935580894471908, 0.5250482931681175 ], [ -0.39272511346012606, 0.09486470784154231, 0.003668272446370365 ], [ 1.2976333603204382, 0.5284441986323208, -1.0888419416468598 ], [ -0.14958544150148098, -0.5255002527057937, 1.2095971974742457 ], [ -0.6855631649664888, 0.8360871308337054, -0.8940882838294864 ], [ -0.23591791152163444, -0.6891601384452666, 0.10640894908292191 ], [ 0.3778233480890621, 0.9732886047687592, 0.3895843570721436 ], [ 0.015167209869634346, -0.05227556134846637, 0.20729379902128678 ], [ -1.5981754541961737, -0.34453800054300215, 0.6103033108094401 ], [ -1.3035456824187723, 2.249835014081493, 0.34385975712555084 ], [ 0.5438465052632615, -0.31124167966062877, -2.2517523321695507 ], [ -0.70084093816869, 0.0798322191170401, 0.21592330165738918 ], [ 0.19791250880611283, 0.1359886288327714, 0.41610949588467655 ], [ -0.06290385212554497, -0.515409699757585, -0.5470547742792785 ], [ -0.0068141131890822925, -0.7080094411778421, 0.2369166371816254 ], [ 0.12525026890339877, -0.11630200732006692, -0.5580790491746747 ], [ 0.8150123949486406, 0.24416507068207685, -0.29692433948292296 ], [ 0.5513141013790446, -0.05740040084648765, 0.14478039999639092 ] ]
[]
null
null
null
null
null
null
2.666469
1.176379
null
CO_9726763153776521937052376
9726763153776521937052376765368182031208900395817424698535847737555103753220424660735245743434830254180248079087908255719516734113667452705144833965876621
10257236472976918694700568733708416200686204521282038591313823164501065432574294589584106926771133631008762043805639087141786169633983743497087124702354044
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.5031540393829346, -1.1456538438796997, 0.09804500639438629 ], [ -2.435879945755005, 0.2890496850013733, -0.44190531969070435 ], [ -1.2125827074050903, 0.2783445119857788, 0.9089428782463074 ], [ 0.03320368379354477, 0.8864763379096985, 0.4017944037914276 ], [ 0.32054102420806885, 2.179023504257202, 0.3191998600959778 ], [ 1.6099587678909302, 2.202282667160034, -0.11841456592082977 ], [ 2.1007113456726074, 1.0453174114227295, -0.4729585349559784 ], [ 1.07561457157135, 0.18116918206214905, -0.1544429510831833 ], [ 1.2447000741958618, -1.4743260145187378, -0.48091626167297363 ], [ 2.6458640098571777, -1.8582007884979248, 0.6042603254318237 ], [ -2.861069679260254, -2.156290054321289, 0.062202636152505875 ], [ -3.9397032260894775, -0.9881235361099243, 1.1727383136749268 ], [ -4.212037086486816, -1.2521061897277832, -0.7139922380447388 ], [ -1.0589759349822998, -0.7846382260322571, 1.1179568767547607 ], [ -1.5241632461547852, 0.8577499389648438, 1.8066182136535645 ], [ 2.1091456413269043, 3.164621591567993, -0.311407208442688 ], [ 2.400881290435791, -1.6494280099868774, 1.666577935218811 ], [ 3.506084680557251, -1.3076741695404053, 0.29686006903648376 ], [ 2.72090744972229, -2.9377551078796387, 0.45723408460617065 ] ]
[ false, false, false ]
C5H9N3S2
C5H9N3S2
A9B5C3D2
[ "C", "H", "N", "S" ]
[ 0.2631578947368421, 0.47368421052631576, 0.15789473684210525, 0.10526315789473684 ]
[ 6, 16, 6, 6, 7, 6, 7, 7, 16, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_019__ix_8574" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/2635/MD_4337450002941535833602635.json
null
{"cm5-atomic-charges": [-0.23456500470638275, -0.0762299969792366, -0.13100099563598633, 0.252485990524292, -0.40920400619506836, 0.17955900728702545, -0.27631300687789917, -0.061903998255729675, -0.01621199958026409, -0.22321400046348572, 0.08685000240802765, 0.0987899973988533, 0.1065559983253479, 0.10464899986982346, 0.1198510006070137, 0.147707000374794, 0.10513799637556076, 0.1147330030798912, 0.11240299791097641, 7.699999696342275e-05], "hirshfeld-atomic-charges": [-0.09929800033569336, -0.05410800129175186, -0.05674999952316284, 0.10662800073623657, -0.24173399806022644, 0.06226100027561188, -0.17694500088691711, -0.024070000275969505, 0.07414299994707108, -0.09434500336647034, 0.04637899994850159, 0.05595200136303902, 0.05274700000882149, 0.04200899973511696, 0.0633229985833168, 0.077114999294281, 0.053151000291109085, 0.0555259995162487, 0.058093998581171036, 7.699999696342275e-05], "hirshfeld-atomic-dipoles": [[-0.02345299907028675, 0.0061969999223947525, 0.001016999944113195], [-0.006264999974519014, -0.09164900332689285, 0.12240800261497498], [0.0019450000254437327, 0.026498999446630478, 0.025321999564766884], [-0.02318499982357025, -0.046348001807928085, 0.038203999400138855], [0.09047900140285492, -0.10870800167322159, -0.06490900367498398], [0.03443500027060509, 0.08843500167131424, 0.010764000006020069], [-0.14769600331783295, 0.0006220000213943422, 0.06178700178861618], [0.01654599979519844, -0.040382999926805496, -0.01631299965083599], [0.08975499868392944, 0.04411099851131439, 0.09083600342273712], [0.03220599889755249, -0.004993000067770481, 0.009289000183343887], [0.06370899826288223, -0.13134799897670746, -0.009759999811649323], [-0.06031600013375282, 0.01626100018620491, 0.14907999336719513], [-0.11292999982833862, -0.02538999915122986, -0.13428400456905365], [0.007073999848216772, -0.12893900275230408, 0.054104000329971313], [-0.03959700092673302, 0.08438800275325775, 0.14162099361419678], [0.07082799822092056, 0.14883700013160706, -0.03077000007033348], [-0.022355999797582626, 0.025371000170707703, 0.16084100306034088], [0.15096600353717804, 0.07358100265264511, -0.035971999168395996], [0.014423999935388565, -0.16693000495433807, -0.018929999321699142], [0.13656899333000183, -0.23038600385189056, 0.5543349981307983]], "hash": "4337450002941535833602635166665494210578240024715525255721363332603369844207064733595844736823697039450531831606097223493725121369204391102113422214217285", "id": "MD_4337450002941535833602635"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922181429165753959367340
4922181429165753959367340402614830975510984635465815712952485916174667364463824135435465886047496259830256591187292698816638767559977404628928301765914282
2025-04-16T15:44:05
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-43,033.801914
[ [ 0.16386549007552578, -0.10871911514525856, -0.8997508294781549 ], [ 1.0119456665373145, -0.26499948289910397, 1.0078994705192945 ], [ 0.21798981150266925, -0.6957565074114349, 2.787416580614861 ], [ 0.6293152622082042, 0.8445777561418687, -2.534087709722788 ], [ -0.5340144972967379, -0.6477651659100645, -1.9660865343738978 ], [ -0.7842301338406357, 0.17975813757866152, 0.31992386951658247 ], [ 0.06792606685358646, -0.5907928202144686, -1.4069243434116108 ], [ -0.2073534681214022, -0.31659897395619035, -0.010938229715176809 ], [ -1.6160313278675793, -0.15681961980175624, 0.34571784960860996 ], [ 0.8798343000970082, -0.5809265490823659, -2.072271531094229 ], [ -0.5284209341456333, 1.3184663786956703, 0.6323407098658722 ], [ -1.2250703619535288, 0.37190709789112386, 0.625161360233297 ], [ 1.0410475626624132, 0.7573141871313603, 0.22870447612152672 ], [ 1.0609542591232606, -0.467531183413876, 0.9031061868174125 ], [ -0.5625528251702473, 0.5009771522198772, -0.7091774299169034 ], [ -0.057295932403951734, 3.201648926397754, 1.619355767261566 ], [ 0.2018415080717508, 0.32449972541670596, -0.8405266436636989 ], [ 0.9123702169237591, -1.0295016868247466, 1.0549381338250654 ], [ 1.3928433988023385, -1.6276482642942132, -1.2519394755784918 ], [ -2.4868840155484877, 1.4997654590638703, -0.9148536882063715 ], [ -0.6286049097443115, 0.32756427667236854, 0.2939980066481691 ], [ 0.033305586762487925, 0.8734873020992561, 0.3949448698751228 ], [ -1.2296824070551664, -0.8820039288925409, 0.9523131611046552 ], [ 3.35612086045031, -0.0862261008842607, -0.17483583596474409 ], [ 0.35123546105317566, 0.12940363868416604, 0.7637836404664485 ], [ -0.21053772504467794, 0.017414035325854633, 0.4066939171613454 ], [ -0.525351187661462, 0.5328577606623491, 0.17385601586800906 ], [ -0.26214342503339666, 0.03911914566617888, -0.3810063758973004 ], [ 0.8550887931457645, 0.820519033056893, 1.452346555716421 ], [ -0.3646455369352212, 0.001880454140402221, 0.053605153372369804 ], [ -0.3619051679384996, -0.870333266200354, 0.23484799855978566 ], [ 0.09765576833009057, 0.018114668911049382, 0.6715961099031578 ], [ -1.2044913775810817, -0.5465542583619799, 0.7173117385771063 ], [ 1.3275449011303904, 1.4047222761161218, 0.24520034033967514 ], [ -0.04921152011218789, -0.303082636644209, -1.0154925123966283 ], [ 0.5365184453824479, -0.8673502420184104, 0.576354747994737 ], [ 0.5808254321957824, 1.3017693704352131, -0.4086204599478285 ], [ 0.10698907870929363, 0.024142496144678068, -0.15606555139065648 ], [ 0.7296596563261989, 0.13885060419046302, 1.0452970061567237 ], [ -0.3165424600070473, -0.27063301129585826, 0.7164492292743548 ], [ -0.22413082502569717, -0.7497308261188573, -0.13483011821791627 ], [ -0.6162153287968372, -2.0217870881305715, -2.1642697525991794 ], [ 0.4729242867722803, -0.9326960796262327, 0.39137998010020825 ], [ -0.19614322938797385, -0.7439655416586076, -0.4292956700892875 ], [ -0.06732570751425354, -0.11780667220906799, -0.7132577370450341 ], [ -0.05023731164558011, 0.6025677422729221, -0.02181040241664812 ], [ 0.1617193538498836, -0.174774038088069, -0.34694906808000836 ], [ -0.34250352371642917, -0.9462244546628074, -0.8278120694947847 ], [ -0.14559186934686696, 0.6141806238870614, -0.010991616231792343 ], [ -1.0861703270644991, -1.8210649490618143, -2.1211731780006304 ], [ -0.7813268880945228, 2.408327700203665, -0.3254046328526038 ], [ -0.35100172645544175, -0.44156375871739323, 2.319431207516437 ], [ 0.8260946536627091, 0.009020124423286913, 0.9043972391156839 ] ]
[]
null
null
null
null
null
null
3.588336
1.451025
null
CO_9889124048082653883348063
9889124048082653883348063914349139889599873594450951935758774884848632282925401484715514231555620153610070755365653516355415410114123941094637367516075734
3400415772720568100384026610449874689885732301237063030457981537102108628201673448708370127375702734155594462150432106093766758137627197460558288076640418
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -4.135929584503174, -1.9795335531234741, -0.6005377173423767 ], [ -3.900766372680664, -0.6338859796524048, -0.06519859284162521 ], [ -2.770735740661621, -0.7925733327865601, 0.9622474908828735 ], [ -3.0414280891418457, -1.1675639152526855, 2.1336121559143066 ], [ -5.114553928375244, -0.04870433360338211, 0.6865634322166443 ], [ -6.118346214294434, 0.7699112892150879, -0.16201716661453247 ], [ -6.4754462242126465, 0.11553177237510681, -1.5042914152145386 ], [ -7.395402908325195, 1.0582902431488037, 0.7131279110908508 ], [ -1.4348528385162354, -0.6293661594390869, 0.6154257655143738 ], [ -0.926899790763855, -0.26029089093208313, -0.6634962558746338 ], [ 0.6289035081863403, -0.7373314499855042, -0.7989480495452881 ], [ 1.093765377998352, -1.1158186197280884, -1.879397988319397 ], [ -1.071894645690918, 1.2339274883270264, -1.0821837186813354 ], [ -0.42632171511650085, 2.1523332595825195, -0.051793430000543594 ], [ 0.10371705889701843, 1.7279460430145264, 0.9875889420509338 ], [ -0.3649824857711792, 3.4695796966552734, -0.33180302381515503 ], [ 1.3923214673995972, -0.58328777551651, 0.3500877320766449 ], [ 2.864705801010132, -0.6384707689285278, 0.18096019327640533 ], [ 3.3770151138305664, -2.0946452617645264, -0.0048501454293727875 ], [ 4.332192897796631, -2.6071019172668457, 0.600615918636322 ], [ 3.6731672286987305, -0.05222296342253685, 1.3580293655395508 ], [ 5.150356769561768, 0.26698949933052063, 1.050805687904358 ], [ 5.400086879730225, 1.4100391864776611, -0.41722050309181213 ], [ 7.1505231857299805, 1.4914268255233765, -0.31570369005203247 ], [ 2.8146514892578125, -2.7834858894348145, -1.0342442989349365 ], [ -4.334217548370361, -2.618447780609131, 0.15675531327724457 ], [ -3.2876439094543457, -2.3764853477478027, -1.0395417213439941 ], [ -3.5514323711395264, 0.027359358966350555, -0.8580941557884216 ], [ -4.796900749206543, 0.638710618019104, 1.4115514755249023 ], [ -5.570769309997559, -0.8872897624969482, 1.2133967876434326 ], [ -5.6355719566345215, 1.7661601305007935, -0.4030107259750366 ], [ -7.107068061828613, 0.754833996295929, -2.1616568565368652 ], [ -5.5115532875061035, 0.03697510436177254, -2.111359119415283 ], [ -7.047966003417969, -0.8902125358581543, -1.4630117416381836 ], [ -7.151182651519775, 1.4822152853012085, 1.7312136888504028 ], [ -8.07129192352295, 1.7937657833099365, 0.18123258650302887 ], [ -7.952426433563232, 0.07675868272781372, 0.9106429219245911 ], [ -0.821484386920929, -0.7373868227005005, 1.4123070240020752 ], [ -1.4741779565811157, -0.7992594242095947, -1.5019553899765015 ], [ -0.5928559899330139, 1.4125714302062988, -2.0812413692474365 ], [ -2.0928494930267334, 1.6351584196090698, -1.1583091020584106 ], [ -0.06642887741327286, 4.1230363845825195, 0.4942845106124878 ], [ -0.957931399345398, 3.973860025405884, -1.0100898742675781 ], [ 1.098992109298706, 0.21526437997817993, 0.9485867619514465 ], [ 3.153839588165283, -0.046021703630685806, -0.6808728575706482 ], [ 3.1593520641326904, 0.8500889539718628, 1.678000569343567 ], [ 3.6246769428253174, -0.703075110912323, 2.2437307834625244 ], [ 5.565732479095459, 0.8557507991790771, 1.9283474683761597 ], [ 5.703949928283691, -0.6825984716415405, 0.9031153917312622 ], [ 7.5901780128479, 2.2435452938079834, 0.5303146839141846 ], [ 7.592767715454102, 0.3999505639076233, -0.13562913239002228 ], [ 7.500051975250244, 1.8172709941864014, -1.3935942649841309 ], [ 2.1479101181030273, -2.2783877849578857, -1.586702823638916 ] ]
[ false, false, false ]
C15H28N4O5S
C15H28N4O5S
A28B15C5D4E
[ "C", "H", "N", "O", "S" ]
[ 0.2830188679245283, 0.5283018867924528, 0.07547169811320754, 0.09433962264150944, 0.018867924528301886 ]
[ 7, 6, 6, 8, 6, 6, 6, 6, 7, 6, 6, 8, 6, 6, 8, 7, 7, 6, 6, 8, 6, 6, 16, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
53
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_053__ix_746" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/0464/MD_2497514060239977412020464.json
null
{"cm5-atomic-charges": [-0.6874150037765503, 0.018675999715924263, 0.2721239924430847, -0.37561100721359253, -0.1680629998445511, -0.0907130017876625, -0.24244600534439087, -0.23934899270534515, -0.49236199259757996, 0.057440999895334244, 0.31120601296424866, -0.3288480043411255, -0.1456570029258728, 0.2871460020542145, -0.3505589962005615, -0.5909759998321533, -0.47689199447631836, 0.025940999388694763, 0.28003600239753723, -0.33425799012184143, -0.16482999920845032, -0.16074499487876892, -0.10531400144100189, -0.20543600618839264, -0.410504013299942, 0.31105199456214905, 0.29577699303627014, 0.10485400259494781, 0.10166899859905243, 0.107294000685215, 0.08154600113630295, 0.07656600326299667, 0.07912100106477737, 0.08823099732398987, 0.08379100263118744, 0.08310099691152573, 0.08400200307369232, 0.343656986951828, 0.1220100000500679, 0.12098100036382675, 0.11457499861717224, 0.326678991317749, 0.33309000730514526, 0.3204990029335022, 0.11938200145959854, 0.09576799720525742, 0.10736099630594254, 0.09634099900722504, 0.10361199826002121, 0.08641000092029572, 0.09421700239181519, 0.09771700203418732, 0.33822301030158997, 0.00011600000289035961], "hirshfeld-atomic-charges": [-0.24422700703144073, 0.024860000237822533, 0.18205800652503967, -0.3314859867095947, -0.06240300089120865, -0.02338300086557865, -0.10976800322532654, -0.10540899634361267, -0.1435289978981018, 0.044374000281095505, 0.2182770073413849, -0.2528519928455353, -0.05973999947309494, 0.19516099989414215, -0.2894819974899292, -0.18019799888134003, -0.14392299950122833, 0.030639000236988068, 0.22687099874019623, -0.2881219983100891, -0.06237399950623512, -0.05457700043916702, -0.07818400114774704, -0.10651600360870361, -0.23117299377918243, 0.1186629980802536, 0.11564300209283829, 0.0315140001475811, 0.034901998937129974, 0.04469899833202362, 0.0282600000500679, 0.027921000495553017, 0.030223000794649124, 0.043678998947143555, 0.03697599843144417, 0.03645100072026253, 0.0382549986243248, 0.1374959945678711, 0.054875001311302185, 0.06479600071907043, 0.05468200147151947, 0.1693349927663803, 0.15424500405788422, 0.113755002617836, 0.041669998317956924, 0.03548600152134895, 0.04868200048804283, 0.04489399865269661, 0.04426899924874306, 0.047554001212120056, 0.05173499882221222, 0.05396899953484535, 0.14059500396251678, 0.00011600000289035961], "hirshfeld-atomic-dipoles": [[0.14104300737380981, 0.0051830001175403595, 0.1430860012769699], [-0.022400999441742897, -0.024606000632047653, -0.013410000130534172], [0.01066299993544817, 0.02433300018310547, -0.030276000499725342], [0.0113129997625947, 0.025280000641942024, -0.07263199985027313], [-0.004738999996334314, -0.0070580001920461655, -0.022600000724196434], [-0.004521999973803759, -0.011103999800980091, 0.008283000439405441], [-0.013274000026285648, 0.0016240000259131193, 0.023559000343084335], [0.015571000054478645, 1.9999999494757503e-05, -0.003611000021919608], [0.032919999212026596, 0.017823999747633934, -0.000387999985832721], [0.003544999985024333, 0.0027119999285787344, 0.04598100110888481], [-0.025490999221801758, -0.03340499848127365, 0.01234699971973896], [0.05220500007271767, -0.03709299862384796, 0.05018400028347969], [-0.006138000171631575, -0.00044100001105107367, -0.006192000117152929], [-0.02669999934732914, 0.0007379999733529985, -0.009681000374257565], [0.002495999913662672, -0.03565499931573868, -0.05485000088810921], [-0.07241000235080719, 0.041391000151634216, 0.01334999967366457], [0.041868001222610474, 0.06722000241279602, -0.00723899994045496], [-0.059682998806238174, -0.007646999787539244, 0.019384000450372696], [-0.05574899911880493, -0.0019290000200271606, -0.019682999700307846], [-0.01911100000143051, 0.03820300102233887, -0.01985199935734272], [0.0034620000515133142, -0.013271999545395374, -0.002744999947026372], [-0.012903000228106976, -0.005301999859511852, 0.002558999927714467], [0.1109360009431839, -0.0793600007891655, 0.09477200359106064], [-0.0031190000008791685, 0.002899999963119626, 0.007139999885112047], [-0.043786998838186264, 0.1113089993596077, -0.010963000357151031], [-0.03743299841880798, -0.1453070044517517, 0.13496999442577362], [0.1483979970216751, -0.09484300017356873, -0.07976199686527252], [0.035585999488830566, 0.0750190019607544, -0.0924839973449707], [0.03591199964284897, 0.11482500284910202, 0.10100399702787399], [-0.06838899850845337, -0.11505600064992905, 0.07146800309419632], [0.05442800000309944, 0.11891800165176392, -0.026830000802874565], [-0.07923799753189087, 0.07853899896144867, -0.09267699718475342], [0.10849499702453613, 0.011717000044882298, -0.08293399959802628], [-0.08781400322914124, -0.12056700140237808, -0.0029990000184625387], [0.029090000316500664, 0.054719001054763794, 0.13452500104904175], [-0.0853319987654686, 0.10011900216341019, -0.06850600242614746], [-0.06938999891281128, -0.12396900355815887, 0.0302559994161129], [0.10774300247430801, -0.030355000868439674, 0.16473299264907837], [-0.07236800342798233, -0.06454899907112122, -0.11300600320100784], [0.06265799701213837, 0.02925500087440014, -0.1475050002336502], [-0.13524000346660614, 0.0732169970870018, -0.014152999967336655], [0.04873500019311905, 0.14573900401592255, 0.15010599792003632], [-0.12150199711322784, 0.1205660030245781, -0.13578900694847107], [-0.004610000178217888, 0.07060199975967407, 0.10370299965143204], [0.02229500003159046, 0.0743819996714592, -0.09942799806594849], [-0.06942299753427505, 0.11549100279808044, 0.05610999837517738], [-0.01029799971729517, -0.07548099756240845, 0.1400890052318573], [0.049265000969171524, 0.07211899757385254, 0.12819400429725647], [0.09151700139045715, -0.1147100031375885, -0.005036999937146902], [0.059314001351594925, 0.09089899808168411, 0.1040010005235672], [0.06172899901866913, -0.1397790014743805, 0.018817000091075897], [0.048280999064445496, 0.04170199856162071, -0.14807699620723724], [-0.048186998814344406, -0.0019379999721422791, -0.08565600216388702], [0.13021600246429443, 0.443136990070343, 0.2896589934825897]], "hash": "2497514060239977412020464031919779799459228288183594310466333122003820781423572783550076202264768089101539680850318720602507865490067885127869298996097746", "id": "MD_2497514060239977412020464"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922384255628542665534321
492238425562854266553432107505309526974678056100117795077005635161866986170451526908981083575198096726130636824217585851696475956056342910829307246799623
2025-04-16T20:03:00
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-38,930.3849
[ [ -1.4881335198310066, 0.44655239452946405, 0.0808905125068341 ], [ -1.012960383364081, 0.3331011231337054, -2.5814079797563068 ], [ 1.6730696656365245, 4.3158690271153235, 0.8217895578669107 ], [ -1.1997861731623813, 1.641411818455473, -0.33570950798372867 ], [ 3.5756796309625973, -1.0976064188538752, 2.7540856164282372 ], [ -0.5032997995019236, 1.0606487290017945, -1.0576493841995602 ], [ 1.603812555896439, 4.0448060282969935, -3.389021406290635 ], [ -4.503373693895527, -1.248043104882146, 2.094445881442665 ], [ 3.295382607650381, 0.07809613847620044, -0.16512326756876367 ], [ -4.032458313288526, 1.548828487507556, -4.492598435172454 ], [ -0.25066209674212814, -5.766874352228852, 2.455370215581306 ], [ 1.085957652149159, 1.439127258762245, 0.1752577392048042 ], [ 0.5822084273673683, -1.0272414329699604, 0.74906315055647 ], [ 0.9814734465296757, -1.116416795386503, -0.0076330657276952865 ], [ -1.4305121000253422, -0.5650030469904043, 1.799679259743572 ], [ -1.309758972974516, -0.2721802770586304, -1.2705368730848423 ], [ 3.8112399080222104, -4.682867267630207, 0.36767552091436756 ], [ -0.54188144175808, 0.14204679746801963, 0.42307500484331934 ], [ 0.5153936325630752, -2.25294424430233, 3.2313832719016933 ], [ -0.9544686994267693, 3.4329749655099113, -1.9441727057282379 ], [ 0.10307729338982399, -0.45428608771520335, 0.29113677889653117 ] ]
[]
null
null
null
null
null
null
6.272839
3.238972
null
CO_1082641420622501519960798
10826414206225015199607980526323806677220236614802421301879879080400520751310050676811585112164043555996403912266340549669679339787971170324618381341734981
11404037994901739302952255851009439104702600321581594640128929720005657169437172301222827691063168500381608311128476368670988322767482926620632864824002718
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 4.77355432510376, -0.8720765113830566, -0.5115470886230469 ], [ 3.060722827911377, -0.25167396664619446, -0.5170044898986816 ], [ 2.6888163089752197, 0.5710676908493042, 0.6683022379875183 ], [ 1.2653990983963013, 1.1131713390350342, 0.5695419311523438 ], [ 0.28146854043006897, 0.13847501575946808, 0.6203508973121643 ], [ 0.47845590114593506, -1.0098644495010376, 1.0407925844192505 ], [ -0.9305498003959656, 0.6654946208000183, 0.4249553978443146 ], [ -0.9293243885040283, 1.7314237356185913, -0.652350127696991 ], [ -2.0987086296081543, 2.071631908416748, -0.8296583890914917 ], [ -2.1214945316314697, 0.2591254413127899, 0.9277625679969788 ], [ -2.6578476428985596, -0.5053122639656067, -0.3346768021583557 ], [ -4.383054733276367, -1.3125989437103271, -0.3139305114746094 ], [ 2.304224967956543, -0.9561583399772644, -0.8740590810775757 ], [ 2.912822961807251, 0.5494109392166138, -1.2973018884658813 ], [ 3.39581036567688, 1.4352039098739624, 0.32245635986328125 ], [ 3.091794013977051, 0.31706979870796204, 1.7064038515090942 ], [ 0.6860345602035522, 2.259026050567627, 0.468993604183197 ], [ -2.6880698204040527, 1.169142246246338, 1.0967594385147095 ], [ -2.0997536182403564, -0.3501136600971222, 1.7218563556671143 ], [ -2.0800626277923584, -1.6085386276245117, -0.0845191478729248 ], [ -2.547942638397217, -0.010417592711746693, -1.2999799251556396 ] ]
[ false, false, false ]
C5H9Cl2N3O2
C5Cl2H9N3O2
A9B5C3D2E2
[ "C", "Cl", "H", "N", "O" ]
[ 0.23809523809523808, 0.09523809523809523, 0.42857142857142855, 0.14285714285714285, 0.09523809523809523 ]
[ 17, 6, 6, 7, 6, 8, 7, 7, 8, 6, 6, 17, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_021__ix_3063" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5395/MD_1183962592814213214185395.json
null
{"cm5-atomic-charges": [-0.12029299885034561, -0.0992249995470047, -0.03782900050282478, -0.41187798976898193, 0.3774229884147644, -0.3532640039920807, -0.25352799892425537, 0.011478999629616737, -0.07212600111961365, -0.03984199836850166, -0.06498599797487259, -0.19360899925231934, 0.11058799922466278, 0.10071200132369995, 0.10161100327968597, 0.11764799803495407, 0.3040260076522827, 0.13277800381183624, 0.15264199674129486, 0.11156900227069855, 0.1260939985513687, -9.000000318337698e-06], "hirshfeld-atomic-charges": [-0.11304300278425217, -0.0041160001419484615, 0.004532000049948692, -0.17246800661087036, 0.2017650008201599, -0.31604498624801636, -0.039452001452445984, 0.09518100321292877, -0.10315000265836716, -0.0046629998832941055, 0.008434999734163284, -0.18523100018501282, 0.051256999373435974, 0.044419001787900925, 0.04402400180697441, 0.06329700350761414, 0.18308399617671967, 0.05071000009775162, 0.06999699771404266, 0.0671439990401268, 0.05431300029158592, -9.000000318337698e-06], "hirshfeld-atomic-dipoles": [[0.001003999961540103, -0.003994000144302845, 0.0011869999580085278], [0.07376500219106674, -0.05896100029349327, 0.014042000286281109], [-0.0808349996805191, -0.019879000261425972, 0.03468199819326401], [0.047697000205516815, -0.006333000026643276, -0.007538000121712685], [-0.029518000781536102, -0.018307000398635864, -0.044165998697280884], [-0.0022990000434219837, 0.06495799869298935, -0.010979999788105488], [-0.004139000084251165, -0.013766000047326088, -0.004718000069260597], [-0.12067200243473053, -0.05624999850988388, 0.06376499682664871], [0.017880000174045563, -0.05653899908065796, 0.035245999693870544], [0.021777000278234482, -0.016195999458432198, 0.08904200047254562], [-0.06735199689865112, 0.029510999098420143, 0.005210000090301037], [0.023413000628352165, -0.018011000007390976, -0.007178000174462795], [-0.1042110025882721, -0.09235300123691559, -0.0814180001616478], [-0.02645999938249588, 0.10524000227451324, -0.10177700221538544], [0.08572699874639511, 0.0975399985909462, -0.05310399830341339], [0.06496399641036987, -0.021959999576210976, 0.15004900097846985], [-0.061549000442028046, 0.16807200014591217, 0.012095999903976917], [-0.07961499691009521, 0.11152400076389313, 0.060180000960826874], [-0.010332999750971794, -0.09907999634742737, 0.15318900346755981], [0.046222999691963196, -0.13025100529193878, 0.04986700043082237], [0.007220999803394079, 0.049251001328229904, -0.1569570004940033], [-0.19731299579143524, 0.014217999763786793, 0.20071999728679657]], "hash": "11839625928142132141853958944054387197268550148086629217133404801280860940784957010731910271850840579749844071476508595629327542998067029545396947530279966", "id": "MD_1183962592814213214185395"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922856356180949395983170
49228563561809493959831709340047302963794910580746333681547076927038357879603334689384116624320312515190166801695055083724419465311594210193705691769802
2025-04-16T16:23:01
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-8,955.753141
[ [ -3.585579050186843, -0.46649107332386236, -2.699122633064326 ], [ 1.012950651814094, 2.0136930741695336, 0.9928380722488348 ], [ -4.259560656965713, 1.2752638721207008, 2.1994006480521433 ], [ 2.8548361507027193, 0.8422033086302041, -2.7803133600868715 ], [ -1.2978846573247893, -0.08058695277081475, 1.6331533818477801 ], [ 1.4722363233351035, -2.568140836014695, -1.4932519096429038 ], [ -0.17680772929472113, 2.4624602579686883, 2.557995086931404 ], [ -0.8011549211929754, -1.9100190200864655, -0.424061692778717 ], [ -0.430252808578631, 1.6833194206603013, -0.14414134887595748 ], [ 0.7470544978169719, -1.035249079424864, 2.7712885639177047 ], [ 1.3541561286806987, -1.8041578001438259, -1.006572533130446 ], [ 2.1701658554475354, -2.445899187297112, 0.6621203172142822 ], [ 0.19417716485095776, 0.4816559199980897, -2.22390144706934 ], [ 0.39768516284411015, 0.1254931014866674, 3.012760960335027 ], [ 0.7159618914976635, 0.3802980254970769, -0.7422613546522955 ], [ 0.5043432041270892, 0.5353087427598489, -1.671563505535416 ], [ -1.554691543634081, -0.2657376868563187, 0.3993949505601803 ], [ -0.7729598838822876, 1.1961612721625472, 0.369344481737133 ], [ 0.7599272603583305, -0.99084371272338, -0.7269616854626236 ], [ -0.11074593851324802, -1.4082719603441816, -1.9451073400082364 ], [ 0.8061428980980159, 1.9795404022308847, 1.258962410819089 ] ]
[]
null
null
null
null
null
null
4.960597
2.63622
null
CO_1225932197030352186008245
12259321970303521860082458205942892752815694360779591669803137139170104061693171772636585959221016250223863080637782747101608269568332173966148983295350133
3203958644097968154390911273765950959960418043454060897043590729245298457469787822064862284785639888803133894339934230892293183554852346330912000773793049
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.304734468460083, 0.2605260908603668, -0.03396822139620781 ], [ -0.8632867336273193, -0.03469284251332283, -0.04696337506175041 ], [ -0.1371212899684906, 1.3153276443481445, 0.22614805400371552 ], [ 1.2304136753082275, 1.2397242784500122, -0.22404853999614716 ], [ 1.9524102210998535, -0.08172392845153809, 0.16312602162361145 ], [ 0.8244397044181824, -1.1548587083816528, -0.06101411208510399 ], [ -0.2918660044670105, -1.020442008972168, 0.9798812866210938 ], [ -0.11762221902608871, -0.6922030448913574, -1.1694387197494507 ], [ -2.7632601261138916, -0.7812932729721069, 0.12216982990503311 ], [ -2.637728452682495, 0.6491765975952148, -1.154455304145813 ], [ -2.753972053527832, 1.0725584030151367, 0.686518132686615 ], [ -0.8207734227180481, 2.2767128944396973, -0.16525797545909882 ], [ -0.19970247149467468, 1.3733892440795898, 1.40712308883667 ], [ 1.2177228927612305, 1.3067429065704346, -1.4373315572738647 ], [ 1.7222247123718262, 2.0736944675445557, 0.27791327238082886 ], [ 2.060112953186035, -0.16119638085365295, 1.3127232789993286 ], [ 2.9745635986328125, -0.1793319582939148, -0.33059966564178467 ], [ 1.2964919805526733, -2.178834915161133, -0.2725529968738556 ], [ -1.0782959461212158, -1.7211148738861084, 1.2944202423095703 ], [ -0.03717327117919922, -0.45805883407592773, 2.0010976791381836 ], [ -0.6183850765228271, -1.570186734199524, -1.574663519859314 ] ]
[ false, false, false ]
C7H13N
C7H13N
A13B7C
[ "C", "H", "N" ]
[ 0.3333333333333333, 0.6190476190476191, 0.047619047619047616 ]
[ 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_021__ix_5759" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/9194/MD_3699454645423074608379194.json
null
{"cm5-atomic-charges": [-0.2190379947423935, 0.05385399982333183, -0.14356599748134613, -0.17031799256801605, -0.1501220017671585, 0.011260000057518482, -0.16571800410747528, -0.519478976726532, 0.07533899694681168, 0.080144003033638, 0.0968799963593483, 0.07615300267934799, 0.07418300211429596, 0.09325200319290161, 0.08732099831104279, 0.08179599791765213, 0.09919799864292145, 0.09251700341701508, 0.09519399702548981, 0.07403100281953812, 0.2772499918937683, 0.00013099999341648072], "hirshfeld-atomic-charges": [-0.10437999665737152, 0.029983000829815865, -0.06525500118732452, -0.07955799996852875, -0.06072099879384041, 0.020455000922083855, -0.08325500041246414, -0.2220280021429062, 0.026705000549554825, 0.040863998234272, 0.05432400107383728, 0.03623700141906738, 0.02542800083756447, 0.04493900015950203, 0.0306829996407032, 0.03183799982070923, 0.051229000091552734, 0.03668700158596039, 0.040084000676870346, 0.028396999463438988, 0.11747600138187408, 0.00013099999341648072], "hirshfeld-atomic-dipoles": [[0.019818000495433807, 0.021245000883936882, 0.032784998416900635], [-0.031065000221133232, -0.016296999529004097, -0.05945900082588196], [0.006850999779999256, 0.010451000183820724, -0.02786399982869625], [0.01472300011664629, -0.014702999964356422, 0.004925999790430069], [0.02608400024473667, -0.0038739999290555716, -0.03650800138711929], [0.02102299965918064, -0.007648000027984381, -0.02087699994444847], [0.0033279999624937773, -0.053300999104976654, 0.01960499957203865], [-0.07009100168943405, -0.09635599702596664, 0.13756999373435974], [-0.039817001670598984, -0.12929800152778625, 0.019269000738859177], [-0.03316599875688553, 0.045131999999284744, -0.12214799970388412], [-0.06827300041913986, 0.1057019978761673, 0.08872099965810776], [-0.06712900102138519, 0.10003799945116043, -0.037053998559713364], [-0.0031840000301599503, 0.008559999987483025, 0.12306000292301178], [0.003406000090762973, 0.019190000370144844, -0.13184699416160583], [0.05986399948596954, 0.11200200021266937, 0.08246699720621109], [0.016388999298214912, -0.014000000432133675, 0.13100400567054749], [0.1420769989490509, -0.005278000142425299, -0.06527400016784668], [0.06237899884581566, -0.12349600344896317, -0.028860000893473625], [-0.11388400197029114, -0.08371800184249878, 0.05625399947166443], [0.012613000348210335, 0.051851000636816025, 0.11130800098180771], [-0.08014699816703796, -0.15323300659656525, -0.07782799750566483], [-0.11820299923419952, -0.22703100740909576, 0.1992489993572235]], "hash": "3699454645423074608379194442442637392560816647414393701643314642030734267669948144517521217894081275195570007200663604647057453723395387141023200933589455", "id": "MD_3699454645423074608379194"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922631539253856193103654
4922631539253856193103654758213582090677273208661616066940218164867946312286113589462984098278563849757821840477612293636015814079133667807737689476872186
2025-04-16T15:44:21
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-28,209.681323
[ [ 0.7327142479486717, 0.0613815678091261, -0.26101692209467053 ], [ 0.10932492947452557, 0.1016312522195921, -0.22889571121580193 ], [ -0.16180720389683628, 1.4165406353534233, -0.3589561788389323 ], [ 0.7389305289286301, 0.918514575667095, -2.0064892942916783 ], [ -1.6144714415009178, 0.5199704514811662, 1.7872654512914425 ], [ 0.36598757850061187, -0.9429372181734585, -2.3366211796059217 ], [ 0.4430372268927642, -0.5498123002013678, -1.1547901216507506 ], [ -0.07237279598269142, 0.5087898128789482, 0.39258299228219135 ], [ 0.2757529976901751, -0.2569247799825713, -0.34573926408709693 ], [ 1.1138303318665284, -0.3361145584093582, 1.3152280026968812 ], [ 0.3710286987919093, -1.689621815720613, 0.4991516249496651 ], [ 0.40284764874188567, -0.5139759687446608, -0.4657338370905012 ], [ -1.2649379879923384, -0.6537768815996717, 0.587308063671478 ], [ 0.3103094275829707, -1.246769995129163, 0.7772772454858822 ], [ 2.0050139507655285, 1.551684798799044, -1.9375126762059047 ], [ -0.49864310077768964, -0.6261392796366752, -0.20491271175416229 ], [ -0.20299645805438415, -0.5238953072352862, 1.0567895612100866 ], [ -2.701280604273937, -0.6798249463796403, -1.8104220799666886 ], [ -3.746549429483823, -0.6232496175124191, -0.09746564830925138 ], [ -0.16033895629255207, 1.1888203382520632, -1.2781017340153387 ], [ 1.3571178650970457, 0.22002803903079968, 0.23194591857226496 ], [ -0.16102776756506734, -0.5257781087319842, 0.24547746143110097 ], [ 0.47318800163989594, 0.08615337402078387, 0.2678036138223027 ], [ 0.07124330261975055, 0.13360820047267727, -0.9104547235013237 ], [ -0.9893107908598074, -0.02357200936927001, 0.19702261684773398 ], [ -0.3307253071228238, 0.3344145782710093, -0.2303952569040286 ], [ 0.03725172711438225, 0.04464423317128145, -0.344787574252043 ], [ 0.10013816888877866, 0.3954841345943227, 0.19482669512743186 ], [ -0.5106200538686853, 0.5465106184425071, -0.15346691076190916 ], [ 0.3393036684363384, -0.10819566419478752, 0.05893982941698513 ], [ 0.44352917701866806, 0.4575330295053873, 1.6123470238646997 ], [ -1.2802207790250015, 1.0538921949420907, 0.7821831124379076 ], [ 0.15876039244583745, 0.30307021878094437, 0.522964119545908 ], [ 0.39721178882794705, -0.06191513678389999, -0.21388923031206566 ], [ -0.5694883792015863, -1.3592355922926478, 0.6388962265961576 ], [ 0.2829155198508978, -0.5083095203389663, 0.12387287444157107 ], [ 1.7161886430741058, 0.7237338012911642, -1.0254654250973383 ], [ -0.34428520832654375, 0.6692613995539399, 1.55641940060833 ], [ 1.1884033007869967, -0.02738555101694734, 0.6186638273216839 ], [ 0.2067039885300843, -0.5467414893289168, 0.5042456352014385 ], [ 1.6061883719073204, 1.2324087616062036, -0.21114084038937825 ], [ 0.30352032831041986, 0.5872063892481766, 0.6573185575730549 ], [ -0.2500601091421529, -0.4623146671396103, -0.14678364209546663 ], [ 0.41450979632783397, -0.7568210205617082, 0.3998816547724193 ], [ -0.10122521976906151, -0.08841759398904141, 0.9147605288893087 ], [ -0.049979621975905594, 0.5326634337735467, -0.36940396076791276 ], [ -0.337719326481819, -0.05084694953631661, -0.1691129242950626 ], [ 0.2976638105690423, -0.2566430465419329, 0.22569785799938036 ], [ -0.4417962515288007, -0.13577766454145232, -0.34876425557835933 ], [ -0.4727588504225018, -0.03294929545710558, 0.44145230205894875 ] ]
[]
null
null
null
null
null
null
3.799286
1.234122
null
CO_2072003175153092854898440
2072003175153092854898440509556362582512830481743294560419434363661743064822785699612210766325717602075586667043510776568770454449309432929382067994191839
3105019770118152088018353579151107722273704433497652627471281351455308312958385660127265439295554193769518726715817909691305588050782242832244825791545422
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.5390042066574097, 1.3592530488967896, -0.9840044975280762 ], [ -4.011775016784668, -0.21931394934654236, 0.3057662844657898 ], [ -3.5050294399261475, 1.6709266901016235, -0.7493327856063843 ], [ 2.1950433254241943, -2.4894230365753174, 1.558605670928955 ], [ 2.1664552688598633, -1.513656497001648, -0.5641323328018188 ], [ -0.05906502529978752, -3.3839640617370605, -0.14317400753498077 ], [ 0.7803037166595459, -0.9679737687110901, -0.31930550932884216 ], [ -0.272695392370224, -2.0470759868621826, -0.7023537755012512 ], [ 0.594291627407074, 0.30863896012306213, -1.1959866285324097 ], [ -1.6830216646194458, -1.4870731830596924, -0.3734648525714874 ], [ -0.8625717163085938, 0.8096702098846436, -1.1249668598175049 ], [ -1.8300621509552002, 0.0035201129503548145, -0.6311001181602478 ], [ 2.0300331115722656, 1.6739733219146729, 0.3121435344219208 ], [ 0.9580955505371094, 2.4904167652130127, 1.0860761404037476 ], [ 3.376565933227539, 2.350931406021118, 0.26599597930908203 ], [ -3.1639981269836426, 0.5879545211791992, -0.364632248878479 ], [ 2.7856311798095703, -2.0962207317352295, 0.5290597081184387 ], [ 0.7985572218894958, 3.937093734741211, 0.715803861618042 ], [ 4.573409557342529, 1.391054391860962, -0.18356886506080627 ], [ 4.284910202026367, -2.3041694164276123, 0.38831624388694763 ], [ -5.3468852043151855, 0.3465495705604553, 0.4534737467765808 ], [ -6.186716556549072, -0.7327321767807007, 1.0160903930664062 ], [ 0.6016016006469727, -0.7487366199493408, 0.7342492938041687 ], [ -0.22694212198257446, -2.193995237350464, -1.7660009860992432 ], [ 0.937200129032135, 0.01276781503111124, -2.2158732414245605 ], [ -2.4052045345306396, -2.1229209899902344, -0.8863990902900696 ], [ -1.8740487098693848, -1.6758290529251099, 0.7044844031333923 ], [ -1.1006286144256592, 1.8111891746520996, -1.4471086263656616 ], [ 2.245267629623413, 0.7178459763526917, 0.8611724376678467 ], [ 2.717067241668701, -0.9247480630874634, -1.173450231552124 ], [ 0.41820335388183594, -3.3706917762756348, 0.7191355228424072 ], [ 0.6207247376441956, -3.925786018371582, -0.7548193335533142 ], [ 1.2366396188735962, 2.361652374267578, 2.128819227218628 ], [ -0.026352563872933388, 1.9903621673583984, 1.0364972352981567 ], [ 3.4349958896636963, 3.2678165435791016, -0.42879632115364075 ], [ 3.533709764480591, 2.8288002014160156, 1.243966817855835 ], [ 1.6301125288009644, 4.345583915710449, 0.24062253534793854 ], [ 0.5596375465393066, 4.59268856048584, 1.502941608428955 ], [ -0.0851193368434906, 4.036736965179443, -0.0013818577863276005 ], [ 4.647252559661865, 0.6083948016166687, 0.5521857142448425 ], [ 5.517187595367432, 1.8169900178909302, -0.299312561750412 ], [ 4.274303436279297, 0.8840718865394592, -1.1430490016937256 ], [ 4.83795690536499, -1.5318994522094727, 0.9598979353904724 ], [ 4.498725891113281, -3.2796671390533447, 0.7631406784057617 ], [ 4.590953826904297, -2.2324302196502686, -0.690606951713562 ], [ -5.710483551025391, 0.6039823889732361, -0.5299515128135681 ], [ -5.231083869934082, 1.2380847930908203, 1.0837371349334717 ], [ -5.766901969909668, -1.1286051273345947, 1.9335185289382935 ], [ -7.159026622772217, -0.3339254856109619, 1.2946890592575073 ], [ -6.220509052276611, -1.5232768058776855, 0.2510738670825958 ] ]
[ false, false, false ]
C16H28N2O4
C8H14NO2
A14B8C2D
[ "C", "H", "N", "O" ]
[ 0.32, 0.56, 0.04, 0.08 ]
[ 8, 8, 8, 8, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
50
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_050__ix_571" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1570/MD_1318538820962931746131570.json
null
{"cm5-atomic-charges": [-0.2823350131511688, -0.2243649959564209, -0.34275001287460327, -0.35600998997688293, -0.490352988243103, -0.7072550058364868, 0.014801000244915485, 0.011873000301420689, 0.030566999688744545, -0.15836699306964874, -0.07862400263547897, -0.021710999310016632, 0.011641999706625938, -0.1769919991493225, -0.15921799838542938, 0.2837660014629364, 0.2778570055961609, -0.2630879878997803, -0.25844499468803406, -0.23530399799346924, -0.06135699898004532, -0.25435999035835266, 0.11669400334358215, 0.10847599804401398, 0.11397299915552139, 0.10940700024366379, 0.10245700180530548, 0.12629200518131256, 0.09841000288724899, 0.3260299861431122, 0.30032700300216675, 0.28276899456977844, 0.08799000084400177, 0.09131799638271332, 0.08979599922895432, 0.09634499996900558, 0.09130199998617172, 0.09370400011539459, 0.08781299740076065, 0.08073899894952774, 0.09889300167560577, 0.08557900041341782, 0.10901100188493729, 0.11458499729633331, 0.09682799875736237, 0.11547300219535828, 0.11391499638557434, 0.09948500245809555, 0.10044900327920914, 0.10200600326061249, 3.7999998312443495e-05], "hirshfeld-atomic-charges": [-0.19079099595546722, -0.1397559940814972, -0.289559006690979, -0.3039740025997162, -0.14158399403095245, -0.26372000575065613, 0.02229899913072586, 0.022067999467253685, 0.05962499976158142, -0.06503400206565857, -0.02660300023853779, -0.01410400029271841, 0.05098399892449379, -0.06947799772024155, -0.05853100121021271, 0.22528499364852905, 0.1951580047607422, -0.10692399740219116, -0.10467100143432617, -0.09990300238132477, 0.025157000869512558, -0.10634300112724304, 0.040453001856803894, 0.03231700137257576, 0.04198300093412399, 0.049720000475645065, 0.042399998754262924, 0.0632070004940033, 0.028666000813245773, 0.1270110011100769, 0.08801200240850449, 0.11405400186777115, 0.031220000237226486, 0.033420998603105545, 0.04014499858021736, 0.0413069985806942, 0.03135199844837189, 0.03772599995136261, 0.04136800020933151, 0.02592400088906288, 0.04231100156903267, 0.035328999161720276, 0.05714999884366989, 0.05598999932408333, 0.04475099965929985, 0.04621199890971184, 0.04835899919271469, 0.044064998626708984, 0.047974999994039536, 0.0480090007185936, 3.7999998312443495e-05], "hirshfeld-atomic-dipoles": [[-0.04857899993658066, -0.05605899915099144, 0.10584600269794464], [-0.04995400086045265, 0.08005400002002716, -0.025126999244093895], [0.007938999682664871, -0.04550499841570854, 0.015832999721169472], [-0.0021540001034736633, 0.007294999901205301, -0.0668879970908165], [0.002256999956443906, 0.0782179981470108, 0.012152999639511108], [0.169064000248909, 0.12181700021028519, 0.0074280002154409885], [0.03833699971437454, -0.016982000321149826, -0.011349000036716461], [-0.0016759999562054873, -0.0291300006210804, 0.03956500068306923], [0.02022700011730194, 0.05947300046682358, 0.03232700005173683], [0.008786999620497227, 0.006692000199109316, -0.025011999532580376], [0.08114799857139587, 0.07020299881696701, -0.05856499820947647], [-0.07745999842882156, -0.06573499739170074, 0.039361000061035156], [-0.029436999931931496, 0.008564000017940998, -0.06790299713611603], [0.006250999867916107, 0.032141998410224915, -0.009216999635100365], [0.012133000418543816, -0.025127999484539032, 0.009157000109553337], [-0.041037000715732574, -0.049917999655008316, 0.051472000777721405], [-0.001699000014923513, -0.0010450000409036875, -0.015721000730991364], [0.009432000108063221, -0.0037299999967217445, 0.024234000593423843], [0.021903999149799347, 0.04456999897956848, 0.0018360000103712082], [0.001892999978736043, -0.009903999976813793, 0.012222999706864357], [0.03854599967598915, -0.01807199977338314, 0.002369999885559082], [-0.02031400054693222, 0.0033939999993890524, 0.004201000090688467], [-0.043827999383211136, 0.031300000846385956, 0.13064099848270416], [-0.001069999998435378, -0.033681999891996384, -0.14125099778175354], [0.04846100136637688, -0.03643399849534035, -0.13469700515270233], [-0.09801500290632248, -0.10154599696397781, -0.07859999686479568], [-0.01688399910926819, -0.03179100155830383, 0.14525699615478516], [-0.018957000225782394, 0.1461690068244934, -0.06698299944400787], [0.030729999765753746, -0.08781500160694122, 0.07473299652338028], [0.10125400125980377, 0.08673600107431412, -0.1257379949092865], [0.048020001500844955, -0.033562999218702316, 0.14199799299240112], [0.12017899751663208, -0.11030600219964981, -0.10203099995851517], [0.033132001757621765, -0.018045000731945038, 0.1412229984998703], [-0.12056399881839752, -0.043898001313209534, 0.016837000846862793], [0.02207300066947937, 0.11500599980354309, -0.08204899728298187], [0.0244159996509552, 0.06888200342655182, 0.13172300159931183], [0.1113400012254715, 0.07494799792766571, -0.06339000165462494], [-0.03514000028371811, 0.10423099994659424, 0.11601699888706207], [-0.11262200027704239, 0.01747100055217743, -0.08187200129032135], [0.01939300075173378, -0.08720000088214874, 0.10236900299787521], [0.15455099940299988, 0.06443800032138824, -0.017464999109506607], [-0.02182699926197529, -0.05965200066566467, -0.12289199978113174], [0.08329600095748901, 0.09522899985313416, 0.0886709988117218], [0.037014998495578766, -0.15708599984645844, 0.05759499967098236], [0.04220600053668022, 0.004908999893814325, -0.14135800302028656], [-0.07880999892950058, 0.022231999784708023, -0.13457900285720825], [5.199999941396527e-05, 0.11845099925994873, 0.10056199878454208], [0.05296200141310692, -0.05446000024676323, 0.13766400516033173], [-0.13526099920272827, 0.06305799633264542, 0.04678500071167946], [-0.0019710001070052385, -0.10826300084590912, -0.11254999786615372], [0.3897390067577362, 0.24053099751472473, 0.10484500229358673]], "hash": "13185388209629317461315709237374041603774475865077079016432848511366308344907007649147621496025235925072643243412969858340064603753627775925975487265719202", "id": "MD_1318538820962931746131570"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922583290969273784080967
4922583290969273784080967250233251893979453249487158813460146836069405625125319087835421847808673488613243443781375567888672668262554160031462001383958185
2025-04-16T16:10:12
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-11,883.259607
[ [ -1.7241679058415476, 1.3667548365825806, -0.6863929316583466 ], [ 3.121486499823832, -1.2384136347997263, 1.2491831154149948 ], [ -1.205320789476846, 4.274190014964876, 1.3576435715369668 ], [ 0.36591897614171937, -2.2801043920940907, -0.44647814077565723 ], [ 0.2312386072177432, -0.4168457484633783, -0.03494168142929153 ], [ -0.5665075344813586, 0.5854110703310491, -0.004244138183978257 ], [ 0.796102117973178, 1.1488287363212322, 0.503847553984784 ], [ -2.6196953439956694, -0.27308328380117136, -0.5606424509485862 ], [ -0.15182262093891535, 1.3506359432135366, -0.04648335990246166 ], [ 1.3437865539477072, -3.2060179868606546, -1.6658862611914547 ], [ 0.0906359122127315, 1.0580714901802453, 0.018378448719021407 ], [ 0.2605956270764846, -1.4589346123169753, -0.0478834676499035 ], [ -0.24176550867552396, -0.5607633857312369, 0.021894927834137486 ], [ 0.29951541535211007, -0.3497290475262863, 0.3420049084924874 ] ]
[]
null
null
null
null
null
null
4.64378
1.949936
null
CO_2515467004891206602166227
2515467004891206602166227288544517226476131083373945925921596407237159963103300543899368025000304219700218194683606278848739933282015302290481523797271206
2399923889068471775029650927214193404442050724647201146924021479581372925131070015920254124646954316637271229936909929436560977517175047702680203879345253
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.2331647872924805, -1.1552636623382568, 0.08938675373792648 ], [ 1.6355326175689697, -0.07954125106334686, -0.022587046027183533 ], [ 2.440732479095459, 0.9830469489097595, -0.13017359375953674 ], [ 0.18980108201503754, 0.1054018959403038, 0.04948711395263672 ], [ -0.5670827031135559, 1.2484809160232544, 0.06466144323348999 ], [ -1.9441578388214111, 1.13386869430542, 0.006093412172049284 ], [ -2.474783420562744, -0.17070452868938446, -0.038402117788791656 ], [ -1.708569049835205, -1.2774838209152222, 0.0017799993511289358 ], [ -0.4163873493671417, -1.1609715223312378, -0.02238529361784458 ], [ 1.999426007270813, 1.878937005996704, 0.27241751551628113 ], [ -0.05483511835336685, 2.1804404258728027, 0.08882207423448563 ], [ -2.5327279567718506, 2.096085548400879, -0.002229282632470131 ], [ -3.551614999771118, -0.2496626377105713, -0.07963647693395615 ], [ 0.17102433741092682, -2.0448861122131348, -0.18674427270889282 ] ]
[ false, false, false ]
C6H5NO2
C6H5NO2
A6B5C2D
[ "C", "H", "N", "O" ]
[ 0.42857142857142855, 0.35714285714285715, 0.07142857142857142, 0.14285714285714285 ]
[ 8, 6, 8, 6, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1 ]
14
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_014__ix_1102" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/3190/MD_1289657877879047608243190.json
null
{"cm5-atomic-charges": [-0.3303470015525818, 0.2720879912376404, -0.35563600063323975, -0.027953000739216805, -0.08074700087308884, -0.09309300035238266, 0.07135099917650223, -0.3888950049877167, 0.09092900156974792, 0.33476901054382324, 0.11733400076627731, 0.11861900240182877, 0.12900400161743164, 0.14255200326442719, -2.5999999706982635e-05], "hirshfeld-atomic-charges": [-0.2853949964046478, 0.21799999475479126, -0.19945299625396729, -0.028922999277710915, -0.02751999907195568, -0.04758099839091301, 0.04966399818658829, -0.19137699902057648, 0.05690699815750122, 0.20137199759483337, 0.055838000029325485, 0.06834899634122849, 0.0638900026679039, 0.06620199978351593, -2.5999999706982635e-05], "hirshfeld-atomic-dipoles": [[-0.038394998759031296, 0.02831999957561493, 0.0014260000316426158], [0.00469100009649992, 0.060309998691082, -0.03348900005221367], [-0.10217300057411194, 0.022072000429034233, 0.044270001351833344], [0.05385499820113182, 0.01159599982202053, 0.010764000006020069], [0.03172000125050545, 0.09133099764585495, 0.007853000424802303], [-0.05739400163292885, 0.06030900031328201, -0.002471999963745475], [-0.054030999541282654, -0.052615001797676086, -0.008825999684631824], [0.06665000319480896, 0.14972199499607086, 0.01766899973154068], [0.019262000918388367, -0.07245200127363205, 0.0046179997734725475], [-0.049417998641729355, 0.16754400730133057, 0.08019799739122391], [0.06997399777173996, 0.14345000684261322, 0.0038900000508874655], [-0.08072800189256668, 0.14447900652885437, -0.0006689999718219042], [-0.16391000151634216, -0.009668000042438507, -0.007156999781727791], [0.04539100080728531, -0.1488420069217682, -0.035371001809835434], [-0.25450700521469116, 0.5955560207366943, 0.08270599693059921]], "hash": "12896578778790476082431903978396168481521101621126506691261280940792964920696469759782997658390951595452119476053372714271642955456355897557531118590384080", "id": "MD_1289657877879047608243190"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922069045446847992415817
4922069045446847992415817060117837659983586575151750291574644091944524248130865489512716307552977836203523945574919704554068686361926146094386778113734975
2025-04-16T16:45:20
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-21,300.442895
[ [ 1.0732580807864747, -0.29442039139721293, -0.6002613142408539 ], [ -1.1943445134243547, 1.9436204402664772, -0.2088726416363604 ], [ -0.682094222192227, -0.10452998065116027, 0.5028077480057075 ], [ 1.2802461216030927, -1.2100291363752298, 0.6677605613942306 ], [ -0.645662644261317, -0.3769682895042694, -0.19705491596351105 ], [ -1.0856892235620184, -0.8759021456803979, 1.0738090284341746 ], [ -1.0952974058788416, 0.4722798756965806, 0.585099660731466 ], [ 0.21878011980043924, -1.4793997578286375, -0.8079503307674709 ], [ 0.31483862779682853, 0.8890037517019189, -0.232889853578423 ], [ 0.08365771295810963, 1.5096674125459253, -0.22810824128677815 ], [ 1.1232901080460502, -0.2051230424810291, -0.976939557938871 ], [ -0.5573307335288015, -0.7709620777662125, -1.5505542157052454 ], [ -0.03222144077521876, -0.18694647115517002, 0.40084033915902634 ], [ -0.13774242393569675, -0.8113312841106005, 0.5911167997327849 ], [ 2.114917007802757, -0.27434445719987344, -1.6268886965436677 ], [ -0.1937482924019226, 0.621998707857844, -1.2383895086653836 ], [ 0.695889555946413, -0.8748097791943604, 1.2343105700364698 ], [ 0.10755447162650537, -0.43301920440305214, 0.05882753011781908 ], [ 0.43237813854766044, 0.5703674625504094, -0.038168992224921726 ], [ 0.06257705324541611, 0.3809609619973612, 0.5837948220707131 ], [ 0.30233731142255066, -0.2860578221361438, 0.2943418547477087 ], [ -0.320844007841913, -0.05922499677695489, -0.15851711636745225 ], [ -0.2450619191781417, 1.42315494686488, -0.48036208001622827 ], [ 0.24146927928021744, 0.18087521307833776, -0.16633589725913228 ], [ 0.02634557872720204, -0.5157354025712114, 0.32110473228531394 ], [ 0.07283102147280057, 0.07275383431557969, 0.32324435546838676 ], [ -0.3529714276524139, -1.0256346121486741, 0.12512124983833714 ], [ 0.10202114144787867, 0.4799470192722527, 0.8845734635703506 ], [ 0.2578203613497316, 0.4073251247538596, 0.300186334764493 ], [ -1.2423843099350351, 0.4278608746880835, 1.019855794751724 ], [ 0.03567604915374775, 0.09511637231327567, 0.061456537490764 ], [ -0.03823851958791457, 0.3768809082950114, -0.21826396751245844 ], [ -0.8188803819575244, 0.4397572383807495, -0.5591158647295364 ], [ 0.09662383122151127, -0.5071311411428877, 0.26042180233335793 ] ]
[]
null
null
null
null
null
null
2.682332
1.087863
null
CO_9362753615836194489132715
936275361583619448913271555186939040865639807261278413924503830304531436469141388405069679213054691961970035269932080338184734245612877726602435435874373
7068921912022351671662430450888995935592657850107797129466507695262284093760756964929161298433045145683206065015930737153584415482773203498081708994000522
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.680745005607605, 2.7021005153656006, -0.2226308137178421 ], [ 0.6575523614883423, 3.1383163928985596, 0.24108681082725525 ], [ 1.3765316009521484, 2.116368055343628, 0.42627260088920593 ], [ 2.6400399208068848, 2.0835728645324707, 0.9278815984725952 ], [ 0.7576034665107727, 0.9121708869934082, 0.19632981717586517 ], [ 1.485913634300232, -0.25517797470092773, -0.09635546058416367 ], [ 2.664716958999634, -0.2892070710659027, -0.8390583395957947 ], [ 3.243420362472534, -1.5020776987075806, -1.072269082069397 ], [ 2.6619389057159424, -2.7087206840515137, -0.6023123860359192 ], [ 1.5345759391784668, -2.6486713886260986, 0.21933965384960175 ], [ 0.9068490862846375, -1.4106004238128662, 0.4842986464500427 ], [ -0.34657594561576843, -1.2710684537887573, 1.319046139717102 ], [ -1.6008678674697876, -0.792799174785614, 0.5415847897529602 ], [ -1.6590157747268677, 0.32980838418006897, -0.32567235827445984 ], [ -0.4819602370262146, 1.2116340398788452, -0.5814290642738342 ], [ -2.768296241760254, -1.5431194305419922, 0.771883487701416 ], [ -3.9535410404205322, -1.2252509593963623, 0.07988226413726807 ], [ -3.9969215393066406, -0.11918528378009796, -0.7416425347328186 ], [ -2.868934154510498, 0.6491057872772217, -0.9525819420814514 ], [ -1.4575366973876953, 2.7319083213806152, 0.5384991765022278 ], [ -1.0463781356811523, 3.313971519470215, -1.0720903873443604 ], [ 2.9767777919769287, 2.891937732696533, 1.4364418983459473 ], [ 2.9102423191070557, 1.1612622737884521, 1.3371248245239258 ], [ 3.0601186752319336, 0.6354641318321228, -1.2261382341384888 ], [ 4.087620258331299, -1.477889060974121, -1.7673327922821045 ], [ 3.073458433151245, -3.6620185375213623, -0.93354332447052 ], [ 1.1377475261688232, -3.505255699157715, 0.7061437368392944 ], [ -0.14936459064483643, -0.5983024835586548, 2.1250691413879395 ], [ -0.6175301671028137, -2.277775287628174, 1.6829922199249268 ], [ -0.07578222453594208, 1.0695759057998657, -1.6563304662704468 ], [ -2.7400014400482178, -2.4258265495300293, 1.407476782798767 ], [ -4.80721378326416, -1.8879284858703613, 0.24887876212596893 ], [ -4.911352634429932, 0.0892677828669548, -1.2365107536315918 ], [ -2.9297075271606445, 1.5443556308746338, -1.5979015827178955 ] ]
[ false, false, false ]
C16H15N3
C16H15N3
A16B15C3
[ "C", "H", "N" ]
[ 0.47058823529411764, 0.4411764705882353, 0.08823529411764706 ]
[ 6, 7, 6, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
34
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_034__ix_249" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5884/MD_1087104610034129442745884.json
null
{"cm5-atomic-charges": [-0.04557099938392639, -0.4846780002117157, 0.3707680106163025, -0.6258559823036194, -0.35179299116134644, 0.0918160006403923, -0.10812699794769287, -0.10774199664592743, -0.1063229963183403, -0.10883700102567673, -0.013464000076055527, -0.15083399415016174, -0.012714999727904797, -0.013933000154793262, 0.04328500106930733, -0.10946500301361084, -0.10816500335931778, -0.1125119999051094, -0.10044799745082855, 0.10290399938821793, 0.10565900057554245, 0.33991798758506775, 0.31797099113464355, 0.11901699751615524, 0.10834900289773941, 0.1098880022764206, 0.10828299820423126, 0.1083960011601448, 0.09917599707841873, 0.10183499753475189, 0.10598400235176086, 0.10751800239086151, 0.11076200008392334, 0.1093909963965416, 0.0004560000088531524], "hirshfeld-atomic-charges": [-0.007958999834954739, -0.3078620135784149, 0.15191200375556946, -0.19577699899673462, -0.11311700195074081, 0.03382600098848343, -0.05892600119113922, -0.05367099866271019, -0.052060000598430634, -0.05312899872660637, -0.007877999916672707, -0.05507500097155571, -0.0029690000228583813, -0.009154999628663063, 0.0344729982316494, -0.05564099922776222, -0.05324200168251991, -0.054253000766038895, -0.049545999616384506, 0.03653499856591225, 0.044849999248981476, 0.14871899783611298, 0.1356080025434494, 0.05528299883008003, 0.05343500152230263, 0.05516200140118599, 0.0487079992890358, 0.045010000467300415, 0.04222499951720238, 0.03605100139975548, 0.049908000975847244, 0.0530100017786026, 0.05137399956583977, 0.05462700128555298, 0.0004560000088531524], "hirshfeld-atomic-dipoles": [[0.01362099964171648, 0.028883999213576317, 0.008438000455498695], [-0.09955699741840363, -0.18265099823474884, -0.05006000027060509], [0.09079399704933167, -0.06779199838638306, 0.006289000157266855], [-0.05752599984407425, 0.012698999606072903, 0.09925399720668793], [0.015948999673128128, -0.01196299958974123, -0.05674999952316284], [-0.029210999608039856, 0.08313900232315063, -0.0008459999808110297], [0.03433699905872345, 0.07633399963378906, -0.026016000658273697], [0.06928600370883942, -0.01810400001704693, -0.03184499964118004], [0.03199800103902817, -0.06851600110530853, -0.0249170009046793], [-0.02945300005376339, -0.07010400295257568, 0.029603999108076096], [-0.06230499967932701, 0.00171999994199723, 0.040463000535964966], [0.00023600000713486224, 0.0071829999797046185, 0.000838999985717237], [0.06977199763059616, 3.5000000934815034e-05, 0.026058999821543694], [0.05606500059366226, 0.03003700077533722, -0.006186000071465969], [-0.005644999910145998, -0.013976999558508396, 0.03058299981057644], [-0.0047519998624920845, -0.05504800006747246, 0.05686099827289581], [-0.07043799757957458, -0.04559699818491936, 0.0018439999548718333], [-0.07335399836301804, 0.027089999988675117, -0.038933999836444855], [-0.0032259998843073845, 0.05784299969673157, -0.048496000468730927], [-0.10111500322818756, 0.012923999689519405, 0.09892900288105011], [-0.050314001739025116, 0.0879409983754158, -0.10982000082731247], [0.08388499915599823, 0.16752099990844727, 0.11692100018262863], [0.06606999784708023, -0.147490993142128, 0.10324300080537796], [0.06365899741649628, 0.1214430034160614, -0.07609699666500092], [0.12127300351858139, 0.011215999722480774, -0.10544099658727646], [0.05934799835085869, -0.1432729959487915, -0.05385600030422211], [-0.05488400161266327, -0.13158400356769562, 0.07400300353765488], [0.025412999093532562, 0.08945000171661377, 0.12887799739837646], [-0.03190099820494652, -0.13157899677753448, 0.0483269989490509], [0.0480320006608963, -0.012892999686300755, -0.11979600042104721], [-0.00660899979993701, -0.12977799773216248, 0.08890700340270996], [-0.12251900136470795, -0.09928300231695175, 0.02596299909055233], [-0.14223599433898926, 0.02986299991607666, -0.07575099915266037], [-0.01941699907183647, 0.12236200273036957, -0.09321899712085724], [-0.11472500115633011, -0.36194899678230286, 0.06737600266933441]], "hash": "10871046100341294427458843600269765034539372225909544864743596390651721344162798769642707596242857299120990854802064911139666546423854591847071133529567734", "id": "MD_1087104610034129442745884"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922493243938179113647688
4922493243938179113647688327360233908132266942318601394749379580167738634473723850660872378472890377925599191934285625803513495898692575381771930995055800
2025-04-16T18:26:37
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-15,415.321586
[ [ -2.900814683281785, -2.5897213590733013, -2.3860515740616153 ], [ -2.7606663743663016, 0.2552374204481117, -1.5157645327236995 ], [ 2.248524093201998, 7.671758763253442, 0.5783155032616429 ], [ -2.7857459978670978, -0.5371157192628983, -0.3970857601871002 ], [ 5.933497951105763, -9.697914506365665, -1.7854156458314192 ], [ -2.506220402631974, 4.15837443308869, 0.5036825738014111 ], [ 2.6307807958745775, -1.1766369445199378, 0.16154103079914578 ], [ -0.038390296288101984, -0.04477675901558644, 0.9738684429554829 ], [ 2.863864798943756, -2.7780740898867444, 2.100176750681867 ], [ -1.3122209537509073, 0.2652656053116383, 0.9411431663852355 ], [ 0.008701798675751687, 2.192850503948413, -1.04956814289788 ], [ -0.6735610213528707, 1.6512314592438881, -0.8483619605875834 ], [ 3.6819331540140867, -2.5573771335072313, -0.1897161108295868 ], [ 0.911506440492103, 2.681126361510296, 3.3133748243919166 ], [ -1.0372127237456725, -1.7106126676721964, -0.17873510838628123 ], [ -3.6602540990118624, 2.7945252751397183, 1.6253063059676613 ], [ 0.27760982304432963, 1.2052453699644472, 1.8675714182276726 ], [ 0.2717924089009466, -0.38841294708504015, -2.5808936267913705 ], [ -1.1210877366396241, 0.4443165202348014, -0.7246295600563711 ], [ -1.5694526830393176, 1.3382147347286046, -2.9771098324390097 ], [ 0.9010426927389252, 0.8080252434283082, 0.3363801232851745 ], [ 0.636372612669849, -3.985529940882607, 2.23197153763666 ] ]
[]
null
null
null
null
null
null
11.508417
3.677442
null
CO_6993263985226389082614794
6993263985226389082614794311059907223457977347298261289521204698653180331929934653132808929846260782503017687232716407424835957830499199940340678895100733
2158179218275976878681254752257021013815984849230725848597930030686275934614849412656999995309712765573691604232110400621106843956709213956793944964727915
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.7979462146759033, 2.4782094955444336, -0.5768013000488281 ], [ 1.0412936210632324, 1.1944218873977661, 0.19519935548305511 ], [ 2.3212180137634277, 0.7057525515556335, 0.4508081376552582 ], [ 2.679229974746704, -0.4828874468803406, 0.39067548513412476 ], [ 1.4256446361541748, -0.9839962124824524, -0.18372495472431183 ], [ 1.7945218086242676, -2.293002128601074, -0.7602071166038513 ], [ 0.1876162588596344, -0.007799380924552679, -0.1814279556274414 ], [ -0.9774045944213867, -0.09811247885227203, 0.865837812423706 ], [ -1.8220131397247314, -1.3426411151885986, 0.6717730164527893 ], [ -2.6991817951202393, -0.9308193922042847, -0.5337622165679932 ], [ -2.660022735595703, 0.42842796444892883, -0.5606779456138611 ], [ -1.8433659076690674, 0.930514931678772, 0.45050716400146484 ], [ -0.24848967790603638, 2.9772937297821045, -0.32183149456977844 ], [ 0.5378210544586182, 1.9383089542388916, -1.60746169090271 ], [ 3.0318353176116943, 1.6022239923477173, 0.6776703000068665 ], [ 2.903752088546753, -2.6995232105255127, -0.8771392703056335 ], [ -0.18953509628772736, -0.18019011616706848, -1.2738631963729858 ], [ -0.7423498630523682, 0.11446713656187057, 2.0023915767669678 ], [ -1.0248878002166748, -2.1251378059387207, 0.4493929147720337 ], [ -1.98014235496521, -1.799476981163025, 1.8106393814086914 ], [ -3.380174160003662, -1.620193362236023, -1.0870217084884644 ], [ -3.00698184967041, 1.4460457563400269, -1.291854739189148 ] ]
[ false, false, false ]
C7H10N4O
C7H10N4O
A10B7C4D
[ "C", "H", "N", "O" ]
[ 0.3181818181818182, 0.45454545454545453, 0.18181818181818182, 0.045454545454545456 ]
[ 7, 7, 6, 7, 6, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
22
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_022__ix_3226" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/6617/MD_1320354962701984889236617.json
null
{"cm5-atomic-charges": [-0.4353120028972626, -0.2681039869785309, 0.21595600247383118, -0.39768001437187195, 0.22926199436187744, -0.505325973033905, 0.04035000130534172, 0.02942200005054474, -0.1553419977426529, -0.13120000064373016, 0.017193999141454697, -0.2579840123653412, 0.2714259922504425, 0.25371500849723816, 0.13056500256061554, 0.269226998090744, 0.12780700623989105, 0.12434600293636322, 0.09224099665880203, 0.09745000302791595, 0.12228000164031982, 0.12963800132274628, -6.900000153109431e-05], "hirshfeld-atomic-charges": [-0.1869339942932129, -0.09587600082159042, 0.09154099971055984, -0.22795499861240387, 0.12031300365924835, -0.32814401388168335, 0.027124999091029167, 0.05063299834728241, -0.07710900157690048, -0.0829939991235733, 0.0268740002065897, -0.1790049970149994, 0.1415719985961914, 0.11822400242090225, 0.0636100023984909, 0.144679993391037, 0.06632199883460999, 0.06712199747562408, 0.03868500143289566, 0.05860099941492081, 0.07197500020265579, 0.09067200124263763, -6.900000153109431e-05], "hirshfeld-atomic-dipoles": [[-0.17066699266433716, -0.162432000041008, 0.05090099945664406], [0.017575999721884727, 0.024063000455498695, -0.09978999942541122], [-0.009115999564528465, 0.07594200223684311, 0.019865000620484352], [-0.0901229977607727, 0.011579999700188637, -0.027910999953746796], [-0.07281800359487534, 0.07343100011348724, 0.0306829996407032], [0.24159200489521027, 0.11407800018787384, 0.12027499824762344], [0.004631999880075455, 0.006178999785333872, 0.0061690001748502254], [0.0026910000015050173, 0.04798299819231033, 0.01469700038433075], [-0.06126299872994423, -0.019842000678181648, -0.002584999892860651], [-0.016682999208569527, -0.13791599869728088, -0.019236000254750252], [0.008754000067710876, 0.13301099836826324, 0.019927000626921654], [0.011365000158548355, -0.11460600048303604, -0.019050000235438347], [-0.14240500330924988, 0.1111529991030693, 0.017482999712228775], [-0.034040000289678574, -0.06487300246953964, -0.1456499993801117], [0.09579300135374069, 0.09974300116300583, 0.029191000387072563], [0.16654300689697266, -0.09326399862766266, -0.041405998170375824], [-0.026179999113082886, -0.036010999232530594, -0.14079099893569946], [0.016148999333381653, 0.018609000369906425, 0.1584700047969818], [0.08612900227308273, -0.10000000149011612, -0.00471000000834465], [0.023346999660134315, -0.05888200178742409, 0.1354379951953888], [-0.10920199751853943, -0.11405099928379059, -0.08326900005340576], [-0.036802999675273895, 0.12778699398040771, -0.08541099727153778], [-0.09473100304603577, -0.05831599980592728, -0.0667089968919754]], "hash": "13203549627019848892366171942953997589055528582583582248413069083645008400378551709437930749094311517253060179331405599059279493593903009910921608737818380", "id": "MD_1320354962701984889236617"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922959343443890416699753
4922959343443890416699753188854337401897473794271664670466052631232531587910865898306858342378596873749321472776555186785636696445345007926301254658057088
2025-04-16T18:44:52
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-14,086.255201
[ [ 1.4945851319911188, -1.0698613643597725, 0.913032773285372 ], [ 1.2364720892070133, 1.1086382458375423, 0.2839161208616675 ], [ -1.6989319693190854, -0.20400966699775416, 1.2868618522989226 ], [ 0.09857465853345014, -0.5838325318269125, -1.0878573318028655 ], [ -0.7211428774774457, -0.6039759279671305, -0.38671251078028557 ], [ 1.4063233188296032, -0.18581125036958057, 1.172714927134564 ], [ 1.0653237250674104, 0.7251834474431296, 0.4119374232812781 ], [ -0.9902492772116759, -1.4868620320030215, -1.2901423983476552 ], [ 1.3163871722187668, -0.14171940937295016, -1.0411856290278534 ], [ 1.7027741068983162, 1.925432173340829, 0.7011603560229498 ], [ -0.9291844092653094, -2.0950847171511846, 0.07814427670328442 ], [ -1.528927771895138, -0.8225627599244691, -0.858318349927378 ], [ 0.12507678628507637, 0.4672085217096205, -0.1761998748879178 ], [ -0.24941483641879805, 0.9445863104150006, 0.4042855105950387 ], [ -0.44068796990372205, 0.528255548481011, -0.9753739948347171 ], [ 0.0687531218895885, 0.3082338197521559, -0.7343803197175348 ], [ 0.6295878976633079, 0.3266058457115424, 0.44737116254243037 ], [ 0.2884119449001794, -0.37375269648318404, 0.6978525920453472 ], [ -0.0034877857730280302, 0.07651354515956933, -0.04291873305679482 ], [ -0.42410905805716925, -0.5958678235326738, -0.16891070319318494 ], [ -1.1170660722371961, 0.7109433007582892, -0.8574140253707763 ], [ -0.1759687632470163, -0.14886962771200968, -0.11831211725780531 ], [ -0.7546317259255768, 0.5601654022586, 1.0896833152394834 ], [ -0.3984672854891567, 0.6304436151551309, 0.25076562117363016 ] ]
[]
null
null
null
null
null
null
2.664274
1.344015
null
CO_4930115459651349101685087
4930115459651349101685087714998114637716953716852532583296262135860810687862449504236875014856624525355092059723547124166132382762936489367037339014236235
1580704064181471947895645967849293506345761419651883262617962810499649675221842041225086947817327239637747483681518332521756029748637493713768825707291633
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.821495294570923, -0.8771564364433289, -1.0079082250595093 ], [ 1.8780416250228882, -0.8458467125892639, 0.2031746357679367 ], [ 0.5102657079696655, -1.3046588897705078, 0.02538347989320755 ], [ -0.09515447914600372, 0.04673820734024048, 0.47175246477127075 ], [ -0.6419199109077454, 0.13893020153045654, 1.8833160400390625 ], [ -1.1401898860931396, 0.589824914932251, -0.4797562062740326 ], [ -1.1173725128173828, 1.8661863803863525, -0.8074674606323242 ], [ -2.12353253364563, -0.37349870800971985, -0.9734715819358826 ], [ -2.8451998233795166, -1.147953987121582, 0.024882623925805092 ], [ 1.304748296737671, 0.585303783416748, 0.3223326802253723 ], [ 1.7953540086746216, 1.7094969749450684, 0.2520177960395813 ], [ 3.752453088760376, -0.2540234327316284, -0.7142338752746582 ], [ 2.2908740043640137, -0.5188254117965698, -1.8851535320281982 ], [ 3.1617186069488525, -1.9244744777679443, -1.2635833024978638 ], [ 2.3823087215423584, -1.2293754816055298, 1.1485000848770142 ], [ 0.2680431604385376, -2.025207757949829, 0.7281335592269897 ], [ -1.5610837936401367, -0.49140992760658264, 1.8797643184661865 ], [ 0.09219159930944443, -0.20242682099342346, 2.5907227993011475 ], [ -0.9089601635932922, 1.1697226762771606, 2.121502161026001 ], [ -0.3393355906009674, 2.5759775638580322, -0.4669049382209778 ], [ -1.8289670944213867, 2.2304935455322266, -1.4891457557678223 ], [ -2.8357579708099365, 0.18351250886917114, -1.595534324645996 ], [ -1.5895054340362549, -1.1078299283981323, -1.6613069772720337 ], [ -3.3737666606903076, -0.5487550497055054, 0.5425182580947876 ] ]
[ false, false, false ]
C8H13NO2
C8H13NO2
A13B8C2D
[ "C", "H", "N", "O" ]
[ 0.3333333333333333, 0.5416666666666666, 0.041666666666666664, 0.08333333333333333 ]
[ 6, 6, 7, 6, 6, 6, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
24
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_024__ix_5458" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/8681/MD_2723290000024073168698681.json
null
{"cm5-atomic-charges": [-0.23461900651454926, 0.010509000159800053, -0.5282490253448486, 0.08029399812221527, -0.2430420070886612, -0.031000999733805656, -0.20245499908924103, -0.05714999884366989, -0.4716390073299408, 0.2115669995546341, -0.29961299896240234, 0.09725899994373322, 0.09998399764299393, 0.08605699986219406, 0.1098570004105568, 0.3017979860305786, 0.09781300276517868, 0.09528899937868118, 0.10353100299835205, 0.10848899930715561, 0.10019999742507935, 0.09950599819421768, 0.11673299968242645, 0.34881898760795593, -6.299999949987978e-05], "hirshfeld-atomic-charges": [-0.10366400331258774, 0.009585999883711338, -0.20803000032901764, 0.050996001809835434, -0.10267899930477142, -0.01703999936580658, -0.1023240014910698, 0.01807600073516369, -0.25292301177978516, 0.17205800116062164, -0.25264298915863037, 0.05116700008511543, 0.04366699978709221, 0.03846599906682968, 0.05037299916148186, 0.11836100369691849, 0.03993299975991249, 0.03818799927830696, 0.04943399876356125, 0.052319999784231186, 0.04161899909377098, 0.03670400008559227, 0.05687899887561798, 0.17141300439834595, -6.299999949987978e-05], "hirshfeld-atomic-dipoles": [[-0.00430699996650219, 0.0022299999836832285, -0.005193000193685293], [0.015076999552547932, -0.06163899973034859, 0.0008229999803006649], [0.023910999298095703, 0.031007999554276466, 0.15488499402999878], [-0.03162499889731407, -0.022405000403523445, 0.0014690000098198652], [0.007819999940693378, 0.009325000457465649, 0.016196999698877335], [0.003037000074982643, -0.11404699832201004, 0.026468999683856964], [0.0008900000248104334, 0.12648500502109528, -0.03813999891281128], [-0.03922799974679947, -0.040839001536369324, 0.060036998242139816], [-0.0032279998995363712, 0.15243099629878998, -0.01578499935567379], [0.003415999934077263, 0.022286999970674515, -0.004608999937772751], [-0.027295000851154327, -0.028339000418782234, -0.002203000010922551], [0.1244719997048378, 0.07236800342798233, 0.04297399893403053], [-0.07485900074243546, 0.04422299936413765, -0.13284699618816376], [0.042886000126600266, -0.1366260051727295, -0.03891199827194214], [0.06713800132274628, -0.05586500093340874, 0.11710400134325027], [-0.038013000041246414, -0.1449359953403473, 0.1314370036125183], [-0.1092820018529892, -0.06764200329780579, 0.02397800050675869], [0.10319499671459198, -0.04340999945998192, 0.10478799790143967], [-0.03519599884748459, 0.14623400568962097, 0.04760099947452545], [0.07552099972963333, 0.1195869967341423, 0.033277999609708786], [-0.10274600237607956, 0.06303299963474274, -0.10598800331354141], [-0.09233299642801285, 0.07148200273513794, -0.08419399708509445], [0.05537800118327141, -0.08653199672698975, -0.10863800346851349], [-0.12883999943733215, 0.12134300172328949, 0.111626997590065], [-0.16420799493789673, 0.1797569990158081, 0.33615800738334656]], "hash": "2723290000024073168698681319415314742116938071379598589254067450355130448687871879489475661975253618005731161419992176952313911430759641355133090939455936", "id": "MD_2723290000024073168698681"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922219207754035542732074
4922219207754035542732074414867881330091864508224630446021597074950925547014415556880510981233444800302264913675097265894264046229930864678801564148506992
2025-04-16T18:44:03
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-29,715.306993
[ [ -0.14579089728390518, -0.36455171871112807, -0.418615243293431 ], [ 0.15804329885617258, 0.4375219216228048, 0.10466931414550497 ], [ -0.07136953400122216, -0.29864768547827186, -0.08345821618337672 ], [ 0.03042088861571542, -0.36047898901384656, -0.44081093209261996 ], [ 0.29807456307474234, -0.46778313932525745, 0.11038021976881579 ], [ -0.04306333780738246, -0.009315012245865726, -0.25500290023045696 ], [ 0.22019081440987862, -0.3088073222943568, -0.31038074159771895 ], [ 0.16574426210230722, 0.4364688361328085, 0.22368991485206874 ], [ 0.17662569355629298, -0.08719411133960528, 0.29280918630991704 ], [ -0.0039028920544485718, 0.20432951567584154, 0.047250821866082565 ], [ -0.11499772619603195, 0.10023553507380455, -0.3620169540504593 ], [ 0.05653896226766054, 0.045262959544085865, -0.024064195497932317 ], [ -0.08509300253958638, 0.2558290429336477, 0.6413325606835207 ], [ -0.20637603022700776, 0.48383705432407564, 0.3282032644363568 ], [ -0.06240476172826397, 0.097055364641246, 0.17179372556198116 ], [ -0.16273768199402797, -0.34838257100972975, 0.03731299596473967 ], [ -0.2099026020238486, 0.1846202885834798, -0.0630928380660146 ] ]
[]
null
null
null
null
null
null
0.695699
0.411687
null
CO_1340405209300985865971266
13404052093009858659712666221471224719469073210595447986259345657978734314786969991665598474695621625050391686052214472068441981845147532256999149283937468
12582261395908543869237262327352320972917303498912336555384218245786043737872656965078894848897845427977993827909850517870957264022323441452196327704024667
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.0138800144195557, -1.613305926322937, -0.26464059948921204 ], [ -1.4768702983856201, -0.5436900854110718, 1.0771373510360718 ], [ -0.5596298575401306, 0.6336750984191895, 0.6513833403587341 ], [ -1.3438057899475098, 1.817449927330017, -0.5149377584457397 ], [ 0.7632142305374146, 0.14444750547409058, 0.1305939257144928 ], [ 1.9323569536209106, 0.5000079870223999, 0.6590586304664612 ], [ 3.2460267543792725, -0.008008893579244614, 0.15528593957424164 ], [ 3.0449483394622803, -0.9886527061462402, -0.8193599581718445 ], [ -2.8031346797943115, -0.7305246591567993, -0.9188675284385681 ], [ -2.3633205890655518, -0.1805182695388794, 1.6000102758407593 ], [ -0.9253883361816406, -1.175060749053955, 1.7975337505340576 ], [ -0.3951113522052765, 1.2389109134674072, 1.550203561782837 ], [ -1.0857237577438354, 1.143438458442688, -1.6775456666946411 ], [ 0.7702476978302002, -0.6206429600715637, -0.6663650870323181 ], [ 2.0011637210845947, 1.2385773658752441, 1.4519436359405518 ], [ 3.831315279006958, 0.8269731402397156, -0.2813624143600464 ], [ 3.857805013656616, -0.4681726396083832, 0.9511874914169312 ] ]
[ false, false, false ]
C5H9FS2
C5FH9S2
A9B5C2D
[ "C", "F", "H", "S" ]
[ 0.29411764705882354, 0.058823529411764705, 0.5294117647058824, 0.11764705882352941 ]
[ 16, 6, 6, 16, 6, 6, 6, 9, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
17
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_017__ix_9745" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1089/MD_1321697590578763658311089.json
null
{"cm5-atomic-charges": [-0.18644100427627563, -0.15102499723434448, -0.08823399990797043, -0.1578810065984726, -0.11668000370264053, -0.12305600196123123, -0.0714770033955574, -0.12507399916648865, 0.12922699749469757, 0.10256099700927734, 0.11197900027036667, 0.11238399893045425, 0.13371600210666656, 0.10654100030660629, 0.10915999859571457, 0.10774499922990799, 0.10666099935770035, 0.00010599999950500205], "hirshfeld-atomic-charges": [-0.09838999807834625, -0.061893999576568604, -0.019543999806046486, -0.09899099916219711, -0.06166199967265129, -0.061292000114917755, 0.040612999349832535, -0.1323319971561432, 0.0625699982047081, 0.04580700024962425, 0.05648599937558174, 0.05135999992489815, 0.06957700103521347, 0.048271000385284424, 0.052827998995780945, 0.05419699847698212, 0.05250300094485283, 0.00010599999950500205], "hirshfeld-atomic-dipoles": [[-0.0019499999471008778, 0.14675800502300262, 0.052313998341560364], [0.015363000333309174, -0.007853000424802303, 0.015457999892532825], [-0.004891000222414732, 0.002833999926224351, 0.008396999910473824], [0.06450500339269638, -0.12887999415397644, 0.006004000082612038], [-0.09329400211572647, -0.03373999893665314, -0.03884299844503403], [0.12346599996089935, 0.042497001588344574, 0.0611720010638237], [0.010099999606609344, -0.03216699883341789, -0.03518500179052353], [-0.0018159999744966626, 0.04823499917984009, 0.04913799837231636], [-0.0897739976644516, 0.06277800351381302, -0.07598300278186798], [-0.1260329931974411, 0.052733998745679855, 0.0949610024690628], [0.07840800285339355, -0.08645399659872055, 0.11770100146532059], [0.020083999261260033, 0.07905899733304977, 0.14034800231456757], [0.023063000291585922, -0.05409200116991997, -0.12800200283527374], [0.014651999808847904, -0.09335800260305405, -0.1058799996972084], [0.021348999813199043, 0.10692399740219116, 0.11473499983549118], [0.08026599884033203, 0.11507300287485123, -0.05194000154733658], [0.08636000007390976, -0.05771699920296669, 0.10926099866628647], [0.2198600023984909, 0.16263100504875183, 0.33365800976753235]], "hash": "13216975905787636583110897732833165595907753098910332816403721544768384122094416416601953341217157825333189694944101897722929094003447455085430773027471461", "id": "MD_1321697590578763658311089"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922300494136687489393499
4922300494136687489393499935915641111111833098458140116988985003728556786170014859200565639567535079005348705342958876365551951445670780053491784650144405
2025-04-16T18:47:30
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-13,671.214054
[ [ -1.694680295677903, -1.3191397816807062, -2.9450470108600633 ], [ 2.67224652488781, -0.8923161280287341, 7.500172884845675 ], [ -2.799288463377091, 1.8505764826191768, -0.7347381062350244 ], [ 1.3605509734658867, -5.219043638893582, 4.630334738875542 ], [ 0.1952630436370039, 1.0159968297006405, -0.9880527852833667 ], [ 0.2693565056374111, 3.768535839273136, 2.959521069540684 ], [ 0.09905579371415361, -0.5442826003470527, 2.7441426079696747 ], [ 4.68491859727121, 0.17061535903719166, 1.0802507063036748 ], [ 0.43242720177884475, -3.3286622784589484, -1.4868116509577765 ], [ -2.2823694103535583, 3.1423026907272114, -3.7457315738036683 ], [ -4.87917087752363, 5.10208865470642, -0.5306142329091029 ], [ -0.5385818380906228, -4.389587545672873, 1.0327675341781866 ], [ -0.3134618162142969, 0.7486279171203339, 0.09632770953216166 ], [ 1.119141730753167, -0.42267550444229174, -2.4429635030510424 ], [ 0.6790426209939691, 1.1264276205840371, -0.21981176546937048 ], [ -1.4165971999877225, 0.3894913751531275, -0.48298696288458887 ], [ 2.2992025589435205, -0.45547906423626233, -2.2612180891975022 ], [ 1.1655423693129172, -2.8004213779880742, 0.2690655981835037 ], [ -2.4990841353821533, 0.01539380419599112, -3.2341279744792684 ], [ -0.2622192500270451, -1.3219721695784765, 0.3843932340611252 ], [ -1.5486429798359294, 2.8665717917651317, 0.4875617543964325 ], [ -0.9944906110809972, 1.9031982172487227, 0.04707019897638299 ], [ 1.4174953409552702, 1.0797232765684435, -0.13745644561322806 ], [ -1.2835048730346672, -1.8275236571437918, -0.797624598694577 ], [ 3.9939067780151416, -0.57605002883577, -1.4348238862617568 ], [ 0.12394166686979928, -0.08239600736526764, 0.21040035560013529 ] ]
[]
null
null
null
null
null
null
8.011849
3.426072
null
CO_4852556801531061897300268
4852556801531061897300268080455791177410888420457091672905865760373917095179884133212071388197491897388847942996445877038625628852049065395970240701771691
11482551517292842784564424247946417346843658462381698189471054165477715612738925694773849393619773813492131173955572720410183290334785468397195086888015786
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.2265050411224365, -0.8865128755569458, -0.4508243799209595 ], [ -2.2254984378814697, -0.3527263104915619, 0.24294379353523254 ], [ -1.1207026243209839, -1.4773443937301636, 0.7203402519226074 ], [ 0.135358065366745, -1.0721889734268188, 0.7028761506080627 ], [ 0.8387107849121094, -0.09245487302541733, -0.016211731359362602 ], [ 1.6454628705978394, 0.9288599491119385, 0.7082627415657043 ], [ 3.2351696491241455, 0.7096291184425354, 0.26523497700691223 ], [ 3.0357396602630615, -0.6331179738044739, -0.5770857334136963 ], [ 1.7858139276504517, -0.920789361000061, -0.7568086385726929 ], [ -0.14654922485351562, 0.5928006768226624, -0.7913333177566528 ], [ -1.4197611808776855, 0.8881387114524841, -0.09244927763938904 ], [ -2.1338796615600586, 2.167415142059326, -0.05066516250371933 ], [ -2.9057366847991943, -1.7043262720108032, -0.8837482333183289 ], [ -2.722382068634033, -0.08558599650859833, 1.34087336063385 ], [ -1.5266778469085693, -2.4349489212036133, 1.150182843208313 ], [ 0.9182281494140625, -1.7210614681243896, 1.2425811290740967 ], [ 1.1919827461242676, 0.9612737894058228, 1.847671627998352 ], [ 1.2821223735809326, 2.064452886581421, 0.4333631694316864 ], [ 4.032799243927002, 0.6173244714736938, 1.290122628211975 ], [ 3.5757651329040527, 1.6389517784118652, -0.28937333822250366 ], [ 3.844651222229004, -1.5016425848007202, -0.8203964233398438 ], [ 1.6692653894424438, -2.0106775760650635, -1.0929774045944214 ], [ -0.6220299005508423, -0.10656177997589111, -1.5627155303955078 ], [ 0.34477460384368896, 1.5946956872940063, -1.1107003688812256 ], [ -3.333277463912964, 2.268146276473999, 0.40102115273475647 ], [ -1.7166279554367065, 3.082732915878296, -0.4699341356754303 ] ]
[ false, false, false ]
C11H14O
C11H14O
A14B11C
[ "C", "H", "O" ]
[ 0.4230769230769231, 0.5384615384615384, 0.038461538461538464 ]
[ 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
26
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_026__ix_2523" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1734/MD_9318102856851910775001734.json
null
{"cm5-atomic-charges": [-0.44817399978637695, 0.031248999759554863, -0.1333719938993454, -0.10008800029754639, -0.04362000152468681, -0.12627099454402924, -0.12945300340652466, -0.11290699988603592, -0.10940299928188324, -0.14938700199127197, -0.03444400057196617, -0.19351600110530853, 0.35141798853874207, 0.07644400000572205, 0.10905300080776215, 0.08806999772787094, 0.08682099729776382, 0.08000800013542175, 0.07453799992799759, 0.09126599878072739, 0.10157600045204163, 0.10966099798679352, 0.10366799682378769, 0.09308400005102158, 0.09022299945354462, 0.09352999925613403, -2.9000000722589903e-05], "hirshfeld-atomic-charges": [-0.24271099269390106, 0.048920001834630966, -0.08138400316238403, -0.05129700154066086, -0.022557999938726425, -0.050508998334407806, -0.053474001586437225, -0.06797900050878525, -0.05963199958205223, -0.06394500285387039, -0.017520999535918236, -0.11432799696922302, 0.18302500247955322, 0.023339999839663506, 0.058132000267505646, 0.03498600050806999, 0.04583999887108803, 0.037898000329732895, 0.04280000180006027, 0.043324001133441925, 0.06103400141000748, 0.05899700149893761, 0.04591900110244751, 0.041088998317718506, 0.05770000070333481, 0.04230700060725212, -2.9000000722589903e-05], "hirshfeld-atomic-dipoles": [[0.11090900003910065, -0.058758001774549484, 0.0057680001482367516], [-0.05495399981737137, -0.031814999878406525, -0.11766999959945679], [-0.10881999880075455, -0.05778300017118454, 0.011417999863624573], [0.08324600011110306, 0.06065399944782257, -0.0011360000353306532], [0.019665999338030815, 0.009770999662578106, 0.007938999682664871], [0.024257000535726547, -0.03270300105214119, -0.02293200045824051], [-0.010301000438630581, -0.002581000095233321, -0.027605000883340836], [0.1359959989786148, 0.036733001470565796, 0.010546999983489513], [-0.15874700248241425, -0.018552999943494797, -0.045434001833200455], [0.007792999967932701, -0.004635999910533428, -0.006649000104516745], [0.07631999999284744, -0.08229099959135056, 0.015230000019073486], [-0.031863998621702194, 0.09037800133228302, -0.013732999563217163], [0.04362799972295761, -0.1755950003862381, -0.10040699690580368], [-0.05117899924516678, 0.01744600012898445, 0.10535600036382675], [-0.0609779991209507, -0.13923600316047668, 0.059408001601696014], [0.08818700164556503, -0.07169599831104279, 0.06649599969387054], [-0.0706000030040741, 0.013602999970316887, 0.12241999804973602], [-0.033955998718738556, 0.1256749927997589, -0.019578000530600548], [0.08444900065660477, -0.00152299995534122, 0.1030460000038147], [0.0468670018017292, 0.1341490000486374, -0.07461799681186676], [0.08796799927949905, -0.12106800079345703, -0.027326999232172966], [0.006442999932914972, -0.1505270004272461, -0.04175800085067749], [-0.06719499826431274, -0.08320800215005875, -0.08707299828529358], [0.05732699856162071, 0.11558900028467178, -0.03229700028896332], [-0.13876500725746155, 0.02267500013113022, 0.0475349985063076], [0.05708099901676178, 0.14311499893665314, -0.06775999814271927], [0.1427769958972931, -0.2621859908103943, -0.13081499934196472]], "hash": "9318102856851910775001734704402793571884155874772331528920574502437593107837985359555934139026456428879547643972448967007016492548873402790788785017361883", "id": "MD_9318102856851910775001734"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4922197862187460339066726
4922197862187460339066726060682371785837415327730080897230793311001141106595365957312899339492472928281470280806538135614534796317654026813446153656199629
2025-04-16T20:29:58
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-12,957.622583
[ [ -0.6455002997060656, 0.03533965810781142, -0.5970202012436309 ], [ -1.7373107695802008, 0.9677966653557998, 0.08426468037467978 ], [ 1.3475348226176889, -1.8874994024541165, 1.1404687266605502 ], [ -1.0442197438472285, 0.2999199589261778, -0.7921527306034657 ], [ 0.5562346670263628, -0.9153617562119413, 0.19018198344263493 ], [ -2.067344933913325, 0.350107133448827, -0.580580420150798 ], [ -0.3148990698455757, -0.5575631249698966, 0.30400328182110137 ], [ 1.3990821333064856, 0.8998656820420636, -0.12762173866213772 ], [ 0.20766895787605794, -0.06976462020893735, -0.2650041966186289 ], [ 0.30179216722523367, 0.3190154901474862, -0.2632017817796359 ], [ -0.08447362359539612, -0.004020438059235039, 0.3127019443528143 ], [ 0.33160284457438327, 0.06459490534076133, -0.056832530692267486 ], [ 0.916640948183666, -0.17717894737859913, 0.7161748198387847 ], [ 0.35762769555282037, -0.19311494336155963, 0.11579543452660454 ], [ 0.23439200955219305, 0.06593244226289631, -0.789710922519235 ], [ -0.05249097643006272, 1.1170511708012785, 0.44370586547311897 ], [ 0.5507269645298307, -0.1765896564102475, 0.04359124905159752 ], [ -0.25706398676402553, -0.13853029934597, 0.1212365620704914 ] ]
[]
null
null
null
null
null
null
2.58441
1.02708
null
CO_7969187709541524664845286
7969187709541524664845286745565107996903181071216904776539680630539509965005167123849858510262621150262510572282049913068827262236790535297513458927184863
12690759121778101739416184706735241016837593589473843552680154098664236155046721043548327466640900887002898732672179861725538376291736880506154280298440564
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.7775547504425049, 1.6261918544769287, 1.157334327697754 ], [ -0.5920265316963196, 1.3601014614105225, -0.35799363255500793 ], [ -0.34696757793426514, -0.08313712477684021, -0.6574401259422302 ], [ -1.5720738172531128, -0.9731153845787048, -0.5267934799194336 ], [ -2.675912857055664, -0.46604132652282715, -0.44199028611183167 ], [ 0.720936119556427, -0.6872850656509399, 0.304766982793808 ], [ 0.43889254331588745, -1.4486956596374512, 1.2075586318969727 ], [ 1.9706134796142578, -0.23475326597690582, 0.21382135152816772 ], [ 2.4268805980682373, 0.3385266065597534, -0.9593521952629089 ], [ -1.692919373512268, 1.125832200050354, 1.5313360691070557 ], [ -0.871574878692627, 2.707577705383301, 1.286623239517212 ], [ 0.03816879913210869, 1.2564058303833008, 1.776666522026062 ], [ -1.55190908908844, 1.628527283668518, -0.901029646396637 ], [ 0.1590190976858139, 2.020312786102295, -0.797907292842865 ], [ 0.018304117023944855, -0.23934677243232727, -1.65973961353302 ], [ -1.4344758987426758, -2.097837209701538, -0.691720187664032 ], [ 2.6338696479797363, -0.809273362159729, 0.70424485206604 ], [ 2.794461488723755, 1.2042235136032104, -0.7141966223716736 ] ]
[ false, false, false ]
C5H9NO3
C5H9NO3
A9B5C3D
[ "C", "H", "N", "O" ]
[ 0.2777777777777778, 0.5, 0.05555555555555555, 0.16666666666666666 ]
[ 6, 6, 6, 6, 8, 6, 8, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
18
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_018__ix_5735" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7908/MD_9492755664744045015187908.json
null
{"cm5-atomic-charges": [-0.2558490037918091, -0.16470199823379517, -0.08625099807977676, 0.14574900269508362, -0.30077800154685974, 0.2903589904308319, -0.3565959930419922, -0.39848798513412476, -0.3148519992828369, 0.09644799679517746, 0.08900099992752075, 0.08897499740123749, 0.09933800250291824, 0.09081599861383438, 0.12000299990177155, 0.11744099855422974, 0.3588609993457794, 0.3805449903011322, 2.099999983329326e-05], "hirshfeld-atomic-charges": [-0.10942400246858597, -0.06347999721765518, -0.034568000584840775, 0.15633200109004974, -0.2427240014076233, 0.18826599419116974, -0.31096500158309937, -0.06792300194501877, -0.1645900011062622, 0.043675001710653305, 0.03765900060534477, 0.03228199854493141, 0.04378499835729599, 0.03336799889802933, 0.05175799876451492, 0.05940699949860573, 0.15002299845218658, 0.19713999330997467, 2.099999983329326e-05], "hirshfeld-atomic-dipoles": [[-0.00406000018119812, 0.007153000216931105, -0.0026310000102967024], [0.008841999806463718, 0.006391999777406454, 0.007965000346302986], [-0.00700599979609251, -0.0014560000272467732, -0.005375000182539225], [0.01568800024688244, -0.03159099817276001, 0.01422599982470274], [0.044394999742507935, 0.007579000201076269, -0.0016210000030696392], [0.004102000035345554, -0.00697400001809001, -0.04088199883699417], [0.01757100038230419, 0.04915200173854828, -0.04353500157594681], [0.07101699709892273, -0.014201000332832336, -0.09915599972009659], [-0.005636999849230051, 0.06182900071144104, 0.14418399333953857], [-0.12122300267219543, -0.05785499885678291, 0.06864900141954422], [-0.013380000367760658, 0.1527169942855835, 0.013601000420749187], [0.09713199734687805, -0.03497900068759918, 0.09881199896335602], [-0.10840799659490585, 0.055034998804330826, -0.07808200269937515], [0.08758500218391418, 0.1029369980096817, -0.061101000756025314], [0.030849000439047813, -0.027866000309586525, -0.15249599516391754], [0.00469199987128377, -0.1354680061340332, -0.032519999891519547], [0.1534069925546646, -0.11496199667453766, 0.09994900226593018], [0.09484700113534927, 0.19053000211715698, 0.04145900160074234], [0.37041300535202026, 0.20797300338745117, -0.028555000200867653]], "hash": "9492755664744045015187908400999051955199221459235315615189834702347172374528630969045746119684446747393375699495132395035118759210818396586832551590036075", "id": "MD_9492755664744045015187908"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924529529192770072450643
4924529529192770072450643583579050446050432176674412617050577786577533919745109793481376435089185168497630000690318961895386615786458207411998006184844140
2025-04-16T21:13:40
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-14,444.242699
[ [ 1.1606721340256878, -1.4042661097104825, -1.9463442605597052 ], [ -0.13376835289492378, 6.4711320274609365, 11.357740647543357 ], [ 1.3780592483361953, -3.4932282627354896, -6.484063229987373 ], [ 1.804472048112155, 0.21390623518196478, 3.702590396267679 ], [ -5.272142219472489, 1.7336802932131867, 2.5358543915266725 ], [ -0.33531236444246354, -0.9432806607917488, -2.868663061309207 ], [ 0.048364973465811555, 5.237430997112713, -0.8605813407805981 ], [ -3.2691214117886664, -2.8364491979648374, -1.236896628075195 ], [ 0.6425961416271414, 0.3402582219827166, 0.44152726540494214 ], [ 0.3413669090890447, 1.1578447132732235, 0.542590222982131 ], [ -2.2157873617864534, 4.061805424199234, 1.4865503182925013 ], [ -1.023841878174512, -1.8974734302282625, 0.9625004720160157 ], [ 0.10036176645527617, 3.829038101985881, -1.125591619617969 ], [ -0.23079939499684687, -2.327697956489744, -0.8014561430761659 ], [ -0.4693036433255654, -1.8163025717869403, -4.933792445675499 ], [ 2.154383308774916, -0.6732814420313701, -1.4332681560779021 ], [ 0.9977035431313831, -3.2982751081433834, 1.6614663128317475 ], [ 2.1341767589300953, 0.47359667605419253, 0.3300456191784213 ], [ 2.18791964921439, -4.828437874554055, -1.330208507458074 ] ]
[]
null
null
null
null
null
null
13.072556
4.29575
null
CO_9204579369350494667528101
9204579369350494667528101245222623647344475492339989306590815574305596186358064677476231582485974299156854648496288693572146174224854606245823463597942539
9212429769109023780742949639923300858354675217398569633821077721087632062858735072092820136223736030551451153407675816852847550684024547387947419689862798
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.7466604709625244, -0.23873184621334076, 0.4783881604671478 ], [ 2.4582231044769287, -0.5999182462692261, -0.6193774342536926 ], [ 1.5386213064193726, 0.06438834965229034, 0.4430494010448456 ], [ 0.2557632327079773, -0.17642581462860107, -0.35734885931015015 ], [ 0.3120148181915283, -1.5475866794586182, -0.8035371899604797 ], [ -0.8378196358680725, 0.5921949148178101, -0.014974862337112427 ], [ -2.1981308460235596, 0.2837243676185608, -0.13004976511001587 ], [ -2.751025676727295, -0.8832340240478516, 0.33851781487464905 ], [ -2.129138708114624, -1.9445044994354248, 0.5203932523727417 ], [ -0.5762380957603455, 1.9995393753051758, -0.08144102245569229 ], [ -0.560743510723114, 3.215330123901367, -0.1145094633102417 ], [ 4.585543632507324, 0.25115981698036194, -0.17385390400886536 ], [ 3.9387853145599365, -1.3811589479446411, 0.9664266705513 ], [ 3.587948799133301, 0.6750660538673401, 1.1904631853103638 ], [ 1.6320351362228394, 0.643882691860199, 1.9014185667037964 ], [ -0.6338967680931091, -1.8027032613754272, -0.294161319732666 ], [ -2.794320821762085, 1.299567699432373, -0.5151809453964233 ], [ -3.9385340213775635, -0.9675753116607666, 0.3546598553657532 ], [ -1.0064202547073364, 4.45363187789917, 0.1585819572210312 ] ]
[ false, false, false ]
C7H8N2O2
C7H8N2O2
A8B7C2D2
[ "C", "H", "N", "O" ]
[ 0.3684210526315789, 0.42105263157894735, 0.10526315789473684, 0.10526315789473684 ]
[ 6, 7, 6, 7, 8, 6, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_019__ix_8985" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/9859/MD_1044087205588523774809859.json
null
{"cm5-atomic-charges": [-0.15803399682044983, -0.23680999875068665, 0.14408600330352783, -0.1921209990978241, -0.25071999430656433, 0.15339599549770355, -0.143654003739357, 0.09643899649381638, -0.34053000807762146, -0.04983200132846832, -0.1373469978570938, 0.0862250030040741, 0.09774799644947052, 0.0803930014371872, 0.14984199404716492, 0.31224799156188965, 0.1064319983124733, 0.103192999958992, 0.17897799611091614, -6.70000008540228e-05], "hirshfeld-atomic-charges": [-0.0758650004863739, -0.1396699994802475, 0.06988999992609024, -0.011931000277400017, -0.15981300175189972, 0.08924499899148941, -0.11320500075817108, 0.10310100018978119, -0.2669470012187958, -0.052448999136686325, -0.11173799633979797, 0.03971699997782707, 0.05792300030589104, 0.03349899873137474, 0.1297129988670349, 0.1404619961977005, 0.06430599838495255, 0.051729001104831696, 0.15196500718593597, -6.70000008540228e-05], "hirshfeld-atomic-dipoles": [[-0.01508800033479929, 0.0002899999963119626, -0.015845999121665955], [0.04450500011444092, -0.006680999882519245, 0.030246999114751816], [-0.05651500076055527, 0.03699500113725662, 0.038777001202106476], [-0.03869999945163727, -0.1121160015463829, -0.00456599984318018], [-0.05637099966406822, 0.041776999831199646, 0.06473200023174286], [0.07480999827384949, -0.015061999671161175, 0.05743800103664398], [-0.037967998534440994, -0.009770000353455544, -0.025717999786138535], [-0.035801999270915985, -0.0368800014257431, 0.0620650015771389], [0.025698000565171242, 0.05624600127339363, -0.04968399927020073], [0.01193699985742569, -0.2585749924182892, -0.02267500013113022], [-0.006347000133246183, 0.23507800698280334, -0.009305000305175781], [0.10308600217103958, 0.08633299916982651, -0.07623100280761719], [0.01716499961912632, -0.14426599442958832, 0.05184299871325493], [0.018143000081181526, 0.12238000333309174, 0.07463400065898895], [0.01612599939107895, 0.05033399909734726, 0.14461299777030945], [-0.048496000468730927, -0.03345999866724014, 0.017907999455928802], [-0.0745600014925003, 0.11778800189495087, -0.05792799964547157], [-0.12913000583648682, -0.017897000536322594, -0.003519000019878149], [-0.07840999960899353, 0.16843000054359436, 0.04798100143671036], [-0.2659189999103546, 0.2809410095214844, 0.3247640132904053]], "hash": "1044087205588523774809859271913804628583463346969825797996801988427388326183966764643689060852832475900510488919670924102303475788578466190754688792623940", "id": "MD_1044087205588523774809859"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924550257572773852920519
4924550257572773852920519060684759692462545892524895877807026614960816020510980510594459425973535487391088515608061963924265174492338870525664000387635950
2025-04-16T20:03:53
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-16,623.725723
[ [ 1.5883677751046175, -1.668622955514353, 0.9971462091540043 ], [ 0.10004438234290813, -0.14738694750950262, -0.6074239884570451 ], [ -4.613101380292365, 0.07362961679360634, 4.034943913347698 ], [ 2.3421937084172106, -0.021642644053152024, -2.619562954367722 ], [ 1.6552615373822424, -0.8915014148282624, 5.325639388119613 ], [ 0.8870791349513708, 2.781034508489031, -2.2317574435369467 ], [ 1.7392238301151395, 5.023857129842413, -2.212738345531161 ], [ -0.48724122146873666, -1.8421757220929245, 0.18611732535647546 ], [ -1.5851573773120409, -2.1035152805492725, -0.9889186904915824 ], [ -0.012771022385745383, 0.8296538667001313, 3.5959905922291533 ], [ 0.02368712486242643, -0.3606718967182758, -0.9859898994267537 ], [ 1.9556636388566029, 0.6358323595901035, 0.43797570582610346 ], [ 0.1510160427060109, -1.8047925810398509, 0.4230786288319864 ], [ -0.9695166154456845, 0.2148304283197899, 0.8589413718671688 ], [ 0.8800049063327173, 0.062053260170140845, -0.42948138050153883 ], [ -1.491804949804216, 0.6455728808497184, -1.9168890888960173 ], [ -0.23346330543546773, -0.14333200830204107, -0.8204006832172076 ], [ -1.6830434906700458, 1.9808306435666572, -3.9829879789297604 ], [ -0.3764036061792442, -1.6115253161126748, 0.5260706634534674 ], [ -1.12004696764258, -4.303037978457502, 2.685234089307921 ], [ 1.118633865488222, 1.0816414056190005, -0.12315707332338882 ], [ -0.9266229842124888, -0.8216686737694162, 0.44939532493972023 ], [ 0.6499183727149941, 1.7298969504151271, -0.9374290595105208 ], [ 1.1188074114629896, 0.10300086650994586, 1.5115725661964996 ], [ -0.16652956524090423, -0.016848792880200292, -2.137708095131617 ], [ 0.6326497372631147, -0.5305567052568362, -0.6209147044225766 ], [ -1.1768489098430917, 1.1054453851090047, -0.41674676035335456 ] ]
[]
null
null
null
null
null
null
6.129184
2.605053
null
CO_8340854564028503935332890
8340854564028503935332890796407497880955379144932685217195234053299246773987641249360828669040227683294088338674086673527569416073257837632737225031117206
2551466959651488302595075657970599475929101383403279324871872762979449173988866489509197959822531790450150587385178837275750019591218015504643542445423415
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.1645309925079346, 1.9686222076416016, 0.33690717816352844 ], [ -2.5617270469665527, 0.7367058992385864, -0.2878989577293396 ], [ -1.5991203784942627, -0.28072038292884827, -0.5611000657081604 ], [ -1.8809165954589844, -1.430930495262146, -0.05046660453081131 ], [ -3.1127448081970215, -1.8771320581436157, 0.3891676068305969 ], [ -0.3227667212486267, 0.22368206083774567, -0.9236389994621277 ], [ 0.8458964824676514, -0.6187246441841125, -0.7509024143218994 ], [ 2.253715991973877, -0.7383386492729187, -1.228176474571228 ], [ 3.042066812515259, -0.9110185503959656, 0.15888772904872894 ], [ 2.4024782180786133, -0.2601376175880432, 1.3712286949157715 ], [ 1.2009745836257935, 0.3745514154434204, 1.4827806949615479 ], [ 0.6712226867675781, 0.6489185094833374, 0.09751695394515991 ], [ 1.464566946029663, 1.7935124635696411, -0.3954945504665375 ], [ -3.0459609031677246, 2.5696909427642822, 0.34601229429244995 ], [ -1.5007938146591187, 2.554655075073242, -0.27510395646095276 ], [ -1.6149362325668335, 1.7602876424789429, 1.3709077835083008 ], [ -3.5398857593536377, -1.096082329750061, 0.9346786737442017 ], [ -2.7418084144592285, -2.5388801097869873, 1.3651466369628906 ], [ -0.30315282940864563, 1.0956608057022095, -1.6608012914657593 ], [ 0.5613738298416138, -1.3773844242095947, -0.1967369019985199 ], [ 2.208065986633301, -1.7486541271209717, -1.7274419069290161 ], [ 2.728281259536743, 0.06630509346723557, -1.8568867444992065 ], [ 2.9839789867401123, -2.0340511798858643, 0.4819689095020294 ], [ 4.005256175994873, -0.6445779800415039, -0.25295016169548035 ], [ 2.878394365310669, -0.3992792069911957, 2.4234273433685303 ], [ 0.7545216083526611, 0.8026247024536133, 2.4101622104644775 ], [ 2.379955530166626, 1.4633708000183105, -0.16716092824935913 ] ]
[ false, false, false ]
C9H14N2O2
C9H14N2O2
A14B9C2D2
[ "C", "H", "N", "O" ]
[ 0.3333333333333333, 0.5185185185185185, 0.07407407407407407, 0.07407407407407407 ]
[ 6, 8, 6, 7, 7, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
27
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_027__ix_3280" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7125/MD_1242540477940760948507125.json
null
{"cm5-atomic-charges": [-0.13006800413131714, -0.26905500888824463, 0.23849500715732574, -0.3104200065135956, -0.44689199328422546, -0.07187499850988388, -0.13253900408744812, -0.1551479995250702, -0.1556210070848465, -0.10110300034284592, -0.10745099931955338, 0.04222000017762184, -0.4490930140018463, 0.1157590001821518, 0.10202500224113464, 0.09286099672317505, 0.29716700315475464, 0.2571229934692383, 0.13161799311637878, 0.11908800154924393, 0.09786999970674515, 0.10529500246047974, 0.10177899897098541, 0.10520099848508835, 0.09501499682664871, 0.11107999831438065, 0.31676000356674194, 9.300000237999484e-05], "hirshfeld-atomic-charges": [-0.013292999938130379, -0.19050399959087372, 0.1346839964389801, -0.17441000044345856, -0.16590799391269684, -0.031007999554276466, -0.06103299930691719, -0.05506100133061409, -0.05720200017094612, -0.04867500066757202, -0.055748000741004944, 0.04210999980568886, -0.25911200046539307, 0.05198900029063225, 0.039590999484062195, 0.0442809984087944, 0.10484500229358673, 0.135576993227005, 0.06910700350999832, 0.031168000772595406, 0.04598899930715561, 0.05241899937391281, 0.05462900176644325, 0.048278000205755234, 0.04826800152659416, 0.05943400040268898, 0.14967800676822662, 9.300000237999484e-05], "hirshfeld-atomic-dipoles": [[-0.031516000628471375, -0.027753999456763268, -0.025956999510526657], [0.12621299922466278, 0.021503999829292297, 0.03817100077867508], [-0.04554099962115288, 0.08473300188779831, -0.07987499982118607], [-0.17057499289512634, 0.08350999653339386, 0.06033400073647499], [0.11560499668121338, 0.1400270015001297, 0.09868299961090088], [-0.07250899821519852, -0.01692499965429306, -0.0540740005671978], [0.012842999771237373, -0.07444500178098679, -0.06217300146818161], [0.021252000704407692, 0.018484000116586685, -0.019432000815868378], [-0.0038469999562948942, 0.021208999678492546, 0.007453000172972679], [0.09987899661064148, -0.05692899972200394, -0.04217600077390671], [-0.11326900124549866, 0.04950900003314018, 0.04611099883913994], [0.016158999875187874, 0.07775899767875671, 0.007228999864310026], [0.030540000647306442, -0.12261000275611877, 0.04463899880647659], [-0.1282549947500229, 0.10787700116634369, -0.010847999714314938], [0.0697840005159378, 0.10732399672269821, -0.07949099689722061], [0.057631999254226685, -0.007627000100910664, 0.11637700349092484], [-0.08094500005245209, 0.10423599928617477, 0.11445300281047821], [0.04649699851870537, -0.07054699957370758, 0.14212900400161743], [-0.008685000240802765, 0.11097999662160873, -0.10976199805736542], [-0.02615400031208992, -0.12379100173711777, 0.0732560008764267], [-0.023760000243782997, -0.1398880034685135, -0.060451000928878784], [0.08029399812221527, 0.10079099982976913, -0.09086299687623978], [-0.01586499996483326, -0.14239899814128876, 0.044172998517751694], [0.13917100429534912, 0.039802998304367065, -0.08362700045108795], [0.05189400166273117, -0.0164170004427433, 0.14089900255203247], [-0.06358899921178818, 0.06419800221920013, 0.13485099375247955], [0.16355200111865997, -0.019683999940752983, 0.018363000825047493], [0.24680499732494354, 0.3129279911518097, 0.36839601397514343]], "hash": "12425404779407609485071258880636386571964254333708024078049127479122801375711478874468357033385420268051210619413894098400112086630166252594057722754024331", "id": "MD_1242540477940760948507125"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924034524911087263608593
4924034524911087263608593062580379202510899854356062636550998811107442813455307731977486480687620826913394682234076508988184315981976043005304222967049366
2025-04-16T18:26:37
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-9,902.424169
[ [ 0.5417957838441322, -0.03223684589487587, 0.41956128173357066 ], [ -0.006707753556656336, -0.40730581370935426, -1.2717180399645107 ], [ 0.03237987306997734, 0.41056347541007077, 0.1831543471538019 ], [ 0.41329563341149084, -0.7396627266948372, 0.5802994216449242 ], [ 2.9642722960811976, 1.1092794130632464, 1.2544191961595468 ], [ -3.0173216106882963, -1.2063348980817383, -1.1960066824361917 ], [ -0.42878319247512986, 2.034265773582614, 1.7804600567411792 ], [ 0.10905492964754332, -2.1144569893252476, -1.6794987735872917 ], [ -0.3085054668467141, 0.32650495690816184, 0.3902524888009366 ], [ -0.37565290833103054, -0.354262936117091, -0.18772837838830284 ], [ 0.15672355875950203, 0.28534100731483786, -0.08137750815872113 ], [ 0.11858940307598875, -0.03806887953799522, 0.07183536860040315 ], [ 0.3066246167285292, -0.043545049531737504, -0.04489410148779262 ], [ -0.16967438911267024, -0.49471525459935484, -0.034301771829025246 ], [ -0.15797750952344816, 0.3190506656458766, -0.4229542981438716 ], [ -0.18416417286299674, 0.2603170107729514, 0.24965437446691485 ], [ 0.0060508866038248635, 0.6852670622840727, -0.011157052581570844 ] ]
[]
null
null
null
null
null
null
3.462644
1.171179
null
CO_9919669765698195079114590
991966976569819507911459076371909785488265273640634029514159174811861957468181364853743277498304784776469152432529515783735831831176710795208052611416171
10733800033651805454619000168598971685770419244248408695390664563783539533213532079024712478385496667462634721250504285918490127456797335253301321307361783
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.563538134098053, -0.15045924484729767, 1.558495283126831 ], [ -0.6017741560935974, -0.3159272372722626, 0.06550528109073639 ], [ -1.8257445096969604, -1.1736319065093994, -0.34214264154434204 ], [ 0.6611317992210388, -0.9654549956321716, -0.5554123520851135 ], [ 1.9096678495407104, -0.270518034696579, -0.20918361842632294 ], [ 2.934568405151367, 0.1977398842573166, 0.16046907007694244 ], [ -0.7157149910926819, 0.9888625741004944, -0.6845927238464355 ], [ -0.7756770253181458, 2.089329242706299, -0.12575508654117584 ], [ -1.4927524328231812, 0.3269363343715668, 1.8344372510910034 ], [ 0.27739644050598145, 0.48343411087989807, 1.9062694311141968 ], [ -0.5344224572181702, -1.1363064050674438, 2.054286003112793 ], [ -1.9114782810211182, -1.3259912729263306, -1.4256525039672852 ], [ -2.769800901412964, -0.7214449644088745, 0.007523979526013136 ], [ -1.7081396579742432, -2.1282215118408203, 0.15875419974327087 ], [ 0.5933178663253784, -1.0657848119735718, -1.6347825527191162 ], [ 0.793250560760498, -2.0139386653900146, -0.23128291964530945 ], [ -0.7681010365486145, 0.8052766919136047, -1.782810926437378 ] ]
[ false, false, false ]
C6H9NO
C6H9NO
A9B6CD
[ "C", "H", "N", "O" ]
[ 0.35294117647058826, 0.5294117647058824, 0.058823529411764705, 0.058823529411764705 ]
[ 6, 6, 6, 6, 6, 7, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
17
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_017__ix_5990" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/6998/MD_2461878110858983562006998.json
null
{"cm5-atomic-charges": [-0.2449290007352829, -0.020810000598430634, -0.2410220056772232, -0.12092600017786026, 0.1828330010175705, -0.34435999393463135, 0.13034099340438843, -0.2904210090637207, 0.10194599628448486, 0.10528700053691864, 0.09376800060272217, 0.0948600023984909, 0.10136900097131729, 0.09835299849510193, 0.11921899765729904, 0.12387800216674805, 0.11058700084686279, -2.5999999706982635e-05], "hirshfeld-atomic-charges": [-0.10254299640655518, 0.006568000186234713, -0.09516900032758713, -0.02555900067090988, 0.08254600316286087, -0.2284020036458969, 0.1455560028553009, -0.2384680062532425, 0.04483800008893013, 0.05187299847602844, 0.04227399826049805, 0.04312099888920784, 0.05012999847531319, 0.04422999918460846, 0.06106000021100044, 0.06819300353527069, 0.04972799867391586, -2.5999999706982635e-05], "hirshfeld-atomic-dipoles": [[0.003922999836504459, -0.004650999791920185, 0.01639300025999546], [0.0059369998052716255, -0.012753999792039394, 0.011969000101089478], [-0.004980999976396561, 0.004854000173509121, -0.0013370000524446368], [0.016519000753760338, 0.007829999551177025, 0.0034000000450760126], [-0.1752299964427948, -0.08092399686574936, -0.07148099690675735], [-0.0014169999631121755, 0.00028199999360367656, 0.010162999853491783], [-0.00582600012421608, 0.002219999907538295, -0.03541700169444084], [0.002833999926224351, -0.03937000036239624, 8.199999865610152e-05], [-0.13602399826049805, 0.06365399807691574, 0.049584001302719116], [0.10819099843502045, 0.08775400370359421, 0.06804399937391281], [0.0018339999951422215, -0.13164900243282318, 0.07429999858140945], [-0.020705999806523323, -0.026412999257445335, -0.14912199974060059], [-0.13913500308990479, 0.05998700112104416, 0.0472479984164238], [0.012772999703884125, -0.13772200047969818, 0.07222799956798553], [-0.000493000028654933, -0.028782999143004417, -0.1600240021944046], [0.025357000529766083, -0.15762299299240112, 0.03940900042653084], [-0.009165000170469284, -0.014619999565184116, -0.12955200672149658], [-0.31560999155044556, -0.4079279899597168, -0.1541139930486679]], "hash": "2461878110858983562006998647205086590427259971902079292836463373880747125980087791309699468289516764079860434077259553170268600563901708123484828812166662", "id": "MD_2461878110858983562006998"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924454821078807792908324
4924454821078807792908324083291734146453171527875090144800625686018698350978561287073442523196792414199389596723530113752232373107125869287700357676192063
2025-04-16T19:05:33
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-9,764.355296
[ [ 0.5368417153085776, 0.337011939099563, -0.5229244837537735 ], [ -0.8647785785640411, -0.29315247687273865, 1.6954976445064962 ], [ 3.8398190374464463, 1.6132095838526073, -0.39162402912722527 ], [ -0.8058626091843286, -0.6574325484893085, -0.8211472755677706 ], [ 1.4629843562959284, 1.6937921903712796, 1.890419272931457 ], [ -1.2159994422922362, 0.004392365339321791, -0.1395180770122256 ], [ 0.7583777644486863, -0.5544232302295693, 0.7610282940060751 ], [ -1.0752502101650574, -2.3353224231639107, 0.3561204710634321 ], [ -1.6472098962117725, -0.08744776520371879, -0.031876053114060096 ], [ 0.12236874174670992, 0.7974978858041217, -0.058025399507369596 ], [ 0.4205410258025714, -1.4784727263220663, -0.4127983613441879 ], [ -0.6913497878774912, 1.0028169657979744, 0.07028262884076333 ], [ -1.7319028661561915, -2.1704192812284457, -1.4812121576433985 ], [ -0.26328566571311735, 0.3818183774419163, -0.5357493995076963 ], [ 1.1547065925133624, 1.7461310004590167, -0.37847318247647327 ] ]
[]
null
null
null
null
null
null
4.183303
1.831166
null
CO_1812885049958597961340838
1812885049958597961340838489977787732482620979574769399890127011013829595875480279669304898119151094847949379527140379554419489456226393955816132248578407
7693223369582061459866296723637103152723166857340773620068172781954154260123503255026870921689085337112714110759081940639697892923852809744878884501157015
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.784702777862549, -0.8415592312812805, 0.03939110413193703 ], [ -2.1664459705352783, 0.3458581268787384, -0.11675439774990082 ], [ -0.7546181678771973, 0.38853833079338074, 0.03856855630874634 ], [ 0.12360908091068268, 1.4449793100357056, 0.09465114772319794 ], [ 1.4387656450271606, 1.0347105264663696, -0.09081007540225983 ], [ 1.4937865734100342, -0.3579856753349304, -0.02268208935856819 ], [ 2.5680129528045654, -1.0284359455108643, -0.033751022070646286 ], [ 0.1300123780965805, -0.7149091958999634, -0.03617996349930763 ], [ -3.830579996109009, -0.8744731545448303, 0.07835552841424942 ], [ -2.3201334476470947, -1.8426545858383179, 0.09880843758583069 ], [ -2.6859405040740967, 1.351273775100708, -0.046077679842710495 ], [ -0.02044755592942238, 2.4900588989257812, 0.04183284565806389 ], [ 2.203341484069824, 1.6590862274169922, 0.38084518909454346 ], [ 2.466439723968506, -2.0103228092193604, 0.24355633556842804 ], [ -0.23999054729938507, -1.6915117502212524, 0.12882085144519806 ] ]
[ false, false, false ]
C5H7N3
C5H7N3
A7B5C3
[ "C", "H", "N" ]
[ 0.3333333333333333, 0.4666666666666667, 0.2 ]
[ 6, 6, 6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_015__ix_5007" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1486/MD_2226653385344804799771486.json
null
{"cm5-atomic-charges": [-0.20947200059890747, -0.09181799739599228, 0.06468600034713745, -0.010765999555587769, -0.4298290014266968, 0.36389800906181335, -0.6397780179977417, -0.4493660032749176, 0.10039400309324265, 0.10423000156879425, 0.12261900305747986, 0.12786300480365753, 0.33110201358795166, 0.2952060103416443, 0.3210679888725281, 3.7000001611886546e-05], "hirshfeld-atomic-charges": [-0.10783900320529938, -0.044835999608039856, 0.006401000078767538, -0.03020700067281723, -0.12686599791049957, 0.15849000215530396, -0.36828500032424927, -0.13810500502586365, 0.04274599999189377, 0.051468998193740845, 0.07212399691343307, 0.058079998940229416, 0.17128999531269073, 0.10886699706315994, 0.1467059999704361, 3.7000001611886546e-05], "hirshfeld-atomic-dipoles": [[-0.04613199830055237, -0.10669200122356415, 0.011617000214755535], [0.015845000743865967, 0.12290599942207336, -0.043310001492500305], [-0.059999000281095505, -0.09694699943065643, -0.0045289997942745686], [0.061030998826026917, 0.09752000123262405, 0.008751999586820602], [0.04947299882769585, -0.0115130003541708, 0.0738689973950386], [-0.08414199948310852, 0.03046399913728237, 0.0023610000498592854], [-0.16678500175476074, -0.13033300638198853, 0.02777699939906597], [-0.0047530001029372215, -0.03667299821972847, 0.033806998282670975], [-0.1694599986076355, -0.006808000151067972, 0.00853899959474802], [0.050491999834775925, -0.15018799901008606, 0.010552999563515186], [-0.0732169970870018, 0.14473000168800354, 0.01424499973654747], [-0.012602999806404114, 0.171083003282547, -0.00876499991863966], [0.14144699275493622, 0.1321749985218048, 0.09161800146102905], [-0.011311000213027, -0.19675500690937042, 0.0577550008893013], [-0.05398799851536751, -0.19078099727630615, 0.032492998987436295], [-0.36410200595855713, -0.2278130054473877, 0.3167800009250641]], "hash": "2226653385344804799771486058726196212033694981096314347196402018943385410466538489766039942827328649296689986004827124828341327648931730204865620621689101", "id": "MD_2226653385344804799771486"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924315287532548081179730
4924315287532548081179730092773645325010291006397997894523485606136753958815188307326635494390207397253734995586274928848211022211679762777367527961095196
2025-04-16T17:54:05
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-26,130.22791
[ [ 0.32022542085328815, -0.5793268241829451, 0.3207140764440401 ], [ -1.5596432806524512, -0.7098614767847375, -0.8833832747328816 ], [ 0.621184501508934, 0.3644088372558506, -0.9463361647470327 ], [ 0.5810143357728733, -1.2639114108390255, -0.3204131079866306 ], [ 0.19211175740782463, -0.38366397603397656, -0.2983257080236248 ], [ -0.3274151102577245, -1.5813173685093698, -0.7614247532977318 ], [ 0.2174439577131657, 1.1358051854402316, 0.725302963041407 ], [ 0.9378578559318217, 0.31875266227010374, -0.001175956801993041 ], [ -1.030424562148511, 1.3897298096580697, -0.6507557421802792 ], [ -0.09689948877905236, -0.9658414347709176, 0.26607000408282694 ], [ 0.481153984896418, -1.3410837173091386, 0.018789928239930448 ], [ -0.004621710523334793, 0.8078383672574646, 0.34095483876928395 ], [ 0.35228945887598323, 2.255931221926456, 0.6979865022279804 ], [ -1.2742089112799257, -1.2536114775106282, 0.5213347438301208 ], [ 2.3501589820815463, 1.3756931638753007, -0.10463896007259639 ], [ 1.3971677549574864, -1.540783232666765, -0.8147665212560011 ], [ -1.5005410433237694, 1.8016172573753522, 0.7852592452517578 ], [ -0.44240999808501025, -0.9299899991376683, -0.34358111547943954 ], [ -0.49421691814377205, 0.06670173522778429, 0.16502472295385653 ], [ -1.1450519825934764, -0.39456901409945416, 0.4441297454342702 ], [ -2.073869938179589, 0.12579874564973476, -0.24928173719866376 ], [ -0.4407033781912014, 0.028706295313274725, 0.517073237268639 ], [ -0.12006837059080547, 0.20746804191695192, -0.07328130840032268 ], [ -0.045842566479784456, 0.06609523664890882, 0.15177514161886174 ], [ -0.25062099108046443, -0.106818320418116, 0.39997869150393 ], [ 0.7664296083597809, 1.025244437816384, 0.4594006254552306 ], [ -0.30570597361530605, 0.15488539821411154, 0.16279219387950186 ], [ -0.32787854998327587, 0.5200114557725175, 0.5444314119656034 ], [ 0.18835077943493045, -0.010634165503462334, -0.2913713497993421 ], [ -0.08511338430801613, 0.14305567283053605, 0.29837783770675813 ], [ -0.16704432368709002, 0.6499856319172478, 0.30928632236285614 ], [ -0.11299338169480927, 0.39595902916517123, 0.7220795391636915 ], [ 0.16219187888968062, 0.6651325867313429, -0.9616149009672014 ], [ 0.3390863811717856, -0.0862646976306934, -0.5357207117092972 ], [ 0.3175051485209927, -0.7924218180976367, 0.6784439279291455 ], [ 0.12226654780055768, -0.2518047682456764, -0.2640703479585511 ], [ -0.2845030803128348, -0.47181296403783074, 0.16718346711209905 ], [ -1.7292844709878221, -0.6389156390109755, -0.3584168887771544 ], [ -0.12036520820798616, 0.07863201996122514, 0.10927907207946978 ], [ 0.6387962247830103, 0.0401622620195186, -0.2754696169819607 ], [ 0.7324231630967176, -0.006633251128801984, -0.8321554832686568 ], [ 0.42655350176952145, -0.37764050138813504, 0.39303348195033816 ], [ -0.09300187629638017, -0.16026083779558636, 0.2607800196746752 ], [ 0.7767582294865771, 0.16896257945053733, -0.6169017071818557 ], [ 0.216660137115387, -0.03862509527411574, 0.08590954674132516 ], [ 0.2744446364110674, -0.26294115870654733, -0.16018787651326216 ], [ 1.620354264838354, 0.36215550192488316, 0.19788202168466926 ] ]
[]
null
null
null
null
null
null
2.725202
1.069264
null
CO_9410037496972661996634906
9410037496972661996634906936142129912105401223436261612267369405363527859822072030391943986833841810120138303111565096686518957408988774239335423101947689
911182884902439445518619873535210758331480550533262087825251588257209122460137098266328204629004259662214546307932904431785768697291852359666678992061655
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.3971476554870605, -0.4960728883743286, 2.2142252922058105 ], [ -5.5062575340271, -0.6836681962013245, 0.7312631607055664 ], [ -4.464500904083252, -0.029741348698735237, 0.01816430315375328 ], [ -4.827764987945557, 0.17965002357959747, -1.3993556499481201 ], [ -5.8375983238220215, 1.29550302028656, -1.5811049938201904 ], [ -3.1813623905181885, -0.6776052117347717, 0.16818179190158844 ], [ -2.0843188762664795, 0.32971715927124023, 0.027950985357165337 ], [ -0.88182133436203, -0.4292021095752716, 0.01950237900018692 ], [ 0.3076093792915344, 0.2640298008918762, 0.022197948768734932 ], [ 0.32029178738594055, 1.4860761165618896, -0.01329796016216278 ], [ 1.4668928384780884, -0.6188374161720276, -0.07027725130319595 ], [ 2.795029401779175, -0.19015911221504211, 0.10466685891151428 ], [ 3.8684840202331543, -1.1009056568145752, -0.05754455178976059 ], [ 3.666001558303833, -2.421964168548584, -0.3155718147754669 ], [ 4.671899795532227, -3.3606433868408203, -0.3875020444393158 ], [ 2.3155033588409424, -2.867011070251465, -0.3802361786365509 ], [ 1.2777454853057861, -2.019423007965088, -0.3119756579399109 ], [ 2.9725539684295654, 1.1017488241195679, 0.5490814447402954 ], [ 4.237504482269287, 1.748982310295105, 0.5049106478691101 ], [ 4.012984752655029, 3.256514310836792, 0.5709723234176636 ], [ 3.1329426765441895, 3.7755351066589355, -0.5512120127677917 ], [ -6.264754772186279, -0.9637903571128845, 2.6572577953338623 ], [ -4.519935607910156, -1.003294825553894, 2.6472151279449463 ], [ -5.349503517150879, 0.5677043795585632, 2.4458000659942627 ], [ -6.4106879234313965, -0.17152631282806396, 0.3822054862976074 ], [ -5.722336292266846, -1.7770977020263672, 0.41729623079299927 ], [ -5.19094181060791, -0.7844303846359253, -1.8229328393936157 ], [ -3.910888433456421, 0.32007884979248047, -2.011805772781372 ], [ -6.003200531005859, 1.546565294265747, -2.626819133758545 ], [ -6.8179707527160645, 1.0190660953521729, -1.1951719522476196 ], [ -5.430581092834473, 2.1532554626464844, -1.0716524124145508 ], [ -3.038820266723633, -1.4672802686691284, -0.6372084617614746 ], [ -3.134629249572754, -1.2166117429733276, 1.1580482721328735 ], [ -2.1363282203674316, 0.9792872667312622, 0.9294397830963135 ], [ -2.200033664703369, 1.0043185949325562, -0.8679335117340088 ], [ 4.84771728515625, -0.7104588747024536, 0.21683436632156372 ], [ 4.495112895965576, -4.279819011688232, -0.044326938688755035 ], [ 5.640498638153076, -3.014798164367676, -0.14951525628566742 ], [ 2.1603338718414307, -3.9290173053741455, -0.5779750943183899 ], [ 0.23298044502735138, -2.369955062866211, -0.3120154142379761 ], [ 4.7200026512146, 1.4261583089828491, -0.3942376673221588 ], [ 4.825660705566406, 1.460190773010254, 1.3656437397003174 ], [ 4.9753828048706055, 3.7873501777648926, 0.5766302347183228 ], [ 3.4483466148376465, 3.415081024169922, 1.531592845916748 ], [ 2.875753879547119, 4.832756042480469, -0.3880290687084198 ], [ 3.5837326049804688, 3.737243175506592, -1.5418304204940796 ], [ 2.107611656188965, 3.2570247650146484, -0.6059778332710266 ] ]
[ false, false, false ]
C16H26N2O3
C16H26N2O3
A26B16C3D2
[ "C", "H", "N", "O" ]
[ 0.3404255319148936, 0.5531914893617021, 0.0425531914893617, 0.06382978723404255 ]
[ 6, 6, 7, 6, 6, 6, 6, 8, 6, 8, 6, 6, 6, 6, 7, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
47
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_047__ix_386" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/3996/MD_3377061258050031012063996.json
null
{"cm5-atomic-charges": [-0.2528510093688965, -0.057312000542879105, -0.4318940043449402, -0.059470001608133316, -0.25426599383354187, -0.054478999227285385, -0.04982399940490723, -0.2275409996509552, 0.2783539891242981, -0.3352780044078827, -0.05507899820804596, 0.12337499856948853, -0.14568200707435608, 0.11736399680376053, -0.6447479724884033, -0.1338450014591217, -0.08705499768257141, -0.21909800171852112, -0.06330599635839462, -0.16430500149726868, -0.2560960054397583, 0.0912259966135025, 0.08835700154304504, 0.09821099787950516, 0.10425800085067749, 0.07576099783182144, 0.08335299789905548, 0.10329300165176392, 0.09291400015354156, 0.09231899678707123, 0.09811600297689438, 0.0867680013179779, 0.11090800166130066, 0.10806699842214584, 0.1105709969997406, 0.10414200276136398, 0.33307498693466187, 0.3121730089187622, 0.10421500355005264, 0.11627800017595291, 0.10418099910020828, 0.1013989970088005, 0.09717699885368347, 0.10006800293922424, 0.08184599876403809, 0.08180800080299377, 0.09275700151920319, 0.00020500000391621143], "hirshfeld-atomic-charges": [-0.10684199631214142, -0.015752000734210014, -0.15426300466060638, -0.006945000030100346, -0.10565300285816193, -0.017573999240994453, 0.018866999074816704, -0.1438080072402954, 0.22100099921226501, -0.28817400336265564, -0.0573510006070137, 0.10446900129318237, -0.10182999819517136, 0.06498599797487259, -0.20558799803256989, -0.08664300292730331, -0.038127999752759933, -0.1329140067100525, 0.02363700047135353, -0.05982999876141548, -0.11337500065565109, 0.037643998861312866, 0.03582699969410896, 0.04331199824810028, 0.03357499837875366, 0.021113000810146332, 0.021392999216914177, 0.04089200124144554, 0.041207000613212585, 0.038582999259233475, 0.04112900048494339, 0.02326899953186512, 0.04676400125026703, 0.04249799996614456, 0.047912999987602234, 0.04200499877333641, 0.1376899927854538, 0.14261500537395477, 0.045194998383522034, 0.054590001702308655, 0.03552199900150299, 0.036779001355171204, 0.04330199956893921, 0.045538000762462616, 0.0316229984164238, 0.02995700016617775, 0.04197999835014343, 0.00020500000391621143], "hirshfeld-atomic-dipoles": [[4.099999932805076e-05, 0.009073000401258469, 0.0003169999981764704], [0.03197599947452545, -0.0032289999071508646, 0.006095000077039003], [-0.0033680000342428684, -0.09717699885368347, -0.05075899884104729], [0.0006670000148005784, 0.02458599954843521, 0.03233499825000763], [-0.001095999963581562, -0.0026020000223070383, -0.005185999907553196], [-0.03342299908399582, 0.02043600007891655, 0.01764100044965744], [0.06458699703216553, -0.03394399955868721, -0.01798499934375286], [-0.014258000068366528, 0.0864579975605011, -0.0020620001014322042], [-0.07415100187063217, -0.04247000068426132, 0.026837000623345375], [0.005495000164955854, -0.040869999676942825, -0.005193999968469143], [-0.03730100020766258, 0.03914099931716919, 0.002025000052526593], [0.0372529998421669, 0.13040900230407715, 0.025279000401496887], [0.036451999098062515, 0.012807999737560749, -0.006976000033318996], [0.06097399815917015, -0.06798099726438522, -0.03476399928331375], [-0.007327999919652939, 0.000291000003926456, 0.12692800164222717], [0.03129500150680542, -0.06557600200176239, -0.003321999916806817], [-0.07748399674892426, -0.0063760001212358475, -0.021384000778198242], [0.096219003200531, -0.03286899998784065, -0.035663001239299774], [-0.05791100114583969, -0.023756999522447586, 0.0033229999244213104], [0.019915999844670296, 0.005096000153571367, -0.008274000138044357], [0.017565999180078506, -0.004767000209540129, 0.00914900004863739], [-0.12334000319242477, -0.06906100362539291, 0.05796999856829643], [0.10830599814653397, -0.06843200325965881, 0.06614100188016891], [0.002669000066816807, 0.15060199797153473, 0.03517400100827217], [-0.11285600066184998, 0.05974600091576576, -0.03301899880170822], [-0.03337299823760986, -0.10779999941587448, -0.02442600019276142], [-0.0389069989323616, -0.1021910011768341, -0.0582129992544651], [0.10661700367927551, 0.01474700029939413, -0.09061100333929062], [-0.02663400024175644, 0.03608100116252899, -0.1467220038175583], [-0.13936400413513184, -0.03365499898791313, 0.03995199874043465], [0.06143299862742424, 0.12641899287700653, 0.06602899730205536], [0.014547999948263168, -0.08276700228452682, -0.0897269994020462], [0.012117999605834484, -0.06840100139379501, 0.12031900137662888], [-0.02151999995112419, 0.08094300329685211, 0.1242619976401329], [-0.02174600027501583, 0.09005499631166458, -0.11081700026988983], [0.13828200101852417, 0.044148001819849014, 0.04181100055575371], [-0.02434699982404709, -0.20188699662685394, 0.07935100048780441], [0.19279800355434418, 0.05488299950957298, 0.05043800175189972], [-0.02614700049161911, -0.15136000514030457, -0.028750000521540642], [-0.12688200175762177, -0.07932499796152115, -0.0016820000018924475], [0.07103700190782547, -0.028387999162077904, -0.11972100287675858], [0.08318500220775604, -0.02583100087940693, 0.11897599697113037], [0.13170400261878967, 0.07377900183200836, -0.005940999835729599], [-0.0787620022892952, 0.020743999630212784, 0.12483000010251999], [-0.037898000329732895, 0.14163999259471893, 0.02150700055062771], [0.059101998805999756, 0.00015700000221841037, -0.1369750052690506], [-0.11685799807310104, -0.022609999403357506, -0.02249000035226345], [0.1492830067873001, -0.24108299612998962, 0.13602399826049805]], "hash": "3377061258050031012063996117505806742535634221463275436648529142590241486207720704397256437214914048487257557092483576311758697488407856023464623921843919", "id": "MD_3377061258050031012063996"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924071359939557680020839
4924071359939557680020839812809288398260406683467311335015519884017699288413885510712212159806676743980544088726647159487417065627629311639322401423310179
2025-04-16T15:18:28
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-12,321.809294
[ [ -0.6022105132921504, -1.300613647503948, 0.9890786528444933 ], [ 0.7706781902064364, 0.6275568420847772, -2.798576641043669 ], [ 0.26387064844319347, -0.812881692353056, 0.6561324742332367 ], [ -1.4444066246301765, 1.1701770199942119, -0.8492098218801982 ], [ -2.085921854616578, 0.9025682145696953, 1.6427851834473841 ], [ 2.389701310787979, -1.04352393802316, 2.573121767683026 ], [ 1.713334055077928, -2.4623213806407493, 0.7781524260776792 ], [ -1.1248861836142259, 1.6915733969742501, 0.165170949629442 ], [ -0.13939601448484995, 0.6105420885802142, 1.120269272737595 ], [ -1.444292684399079, 1.4781118480100495, -0.9960069082133421 ], [ 0.5335779460465411, 0.05194230961439107, 0.6110563401748381 ], [ 1.9410813166823768, -0.8991905557617176, -2.029490015426508 ], [ -0.2641720984095867, 0.12439536237407464, -2.338230534685017 ], [ -0.5069575444829639, -0.13833569368880866, 0.4757469938052198 ] ]
[]
null
null
null
null
null
null
3.66341
2.131556
null
CO_6306279531299835305084872
6306279531299835305084872460354259007664515260204928896474028280548320784576454000885224804088314732340098501555613045343412954902231208078123699476318487
2464530980883187216498673721607239762446506983304477418203983009490591770976614793209111881165449173938096456219851412956951371678415945207074129984424095
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.7610708475112915, -1.3763270378112793, -0.5901385545730591 ], [ 1.2914098501205444, -0.19290323555469513, 0.23581963777542114 ], [ 0.32651978731155396, -0.34994611144065857, 1.2304524183273315 ], [ -0.989015519618988, -0.33698591589927673, 0.8776535391807556 ], [ -1.295333743095398, -0.44096657633781433, -0.3752433657646179 ], [ -2.736708164215088, -0.07500619441270828, -0.5382059216499329 ], [ 1.1707825660705566, 1.0658564567565918, -0.4643210470676422 ], [ 0.5865441560745239, 1.97540283203125, 0.009730014018714428 ], [ 2.2773900032043457, -1.1090750694274902, -1.5466876029968262 ], [ 2.465205192565918, -2.0884432792663574, 0.017383383587002754 ], [ 0.8645113706588745, -1.925522804260254, -0.9682958126068115 ], [ -1.736690640449524, -0.03680369257926941, 1.7571656703948975 ], [ -2.744422674179077, -0.02231062948703766, -1.46378493309021 ], [ 1.833600401878357, 1.1003795862197876, -1.3747899532318115 ] ]
[ false, false, false ]
C3H6N2O3
C3H6N2O3
A6B3C3D2
[ "C", "H", "N", "O" ]
[ 0.21428571428571427, 0.42857142857142855, 0.14285714285714285, 0.21428571428571427 ]
[ 6, 7, 8, 6, 7, 8, 6, 8, 1, 1, 1, 1, 1, 1 ]
14
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_014__ix_3455" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1413/MD_7001777232390076484041413.json
null
{"cm5-atomic-charges": [-0.11660099774599075, -0.2362930029630661, -0.0920410007238388, 0.2048330008983612, -0.30988699197769165, -0.36734500527381897, 0.2272849977016449, -0.3170439898967743, 0.11564800143241882, 0.1068049967288971, 0.10338599979877472, 0.1651650071144104, 0.3841879963874817, 0.13187499344348907, -2.700000004551839e-05], "hirshfeld-atomic-charges": [-0.0377269983291626, -0.049851998686790466, -0.08529400080442429, 0.12492299824953079, -0.16051800549030304, -0.20374199748039246, 0.17177900671958923, -0.2693440020084381, 0.060697998851537704, 0.057649001479148865, 0.042118001729249954, 0.1055229976773262, 0.17982499301433563, 0.06393299996852875, -2.700000004551839e-05], "hirshfeld-atomic-dipoles": [[0.016798000782728195, 0.041742999106645584, 0.016286000609397888], [-0.14623500406742096, -0.06375899910926819, 0.011149999685585499], [-0.012082000263035297, 0.013515999540686607, -0.13741500675678253], [0.06538800150156021, -0.024901000782847404, 0.1255519986152649], [-0.1494240015745163, 0.04687900096178055, 0.059098999947309494], [0.10105700045824051, -0.010572000406682491, -0.11250799894332886], [0.022735999897122383, -0.011544999666512012, -0.05365300178527832], [0.02462800033390522, -0.026142999529838562, -0.001398000051267445], [0.07102599740028381, 0.013031999580562115, -0.14318899810314178], [0.09499300271272659, -0.09900999814271927, 0.07108300179243088], [-0.09656800329685211, -0.08491399884223938, -0.06569100171327591], [-0.10147599875926971, 0.04438300058245659, 0.12849600613117218], [-0.023692000657320023, 0.019499000161886215, -0.22124500572681427], [0.07754699885845184, 0.024163000285625458, -0.11129599809646606], [-0.05530700087547302, -0.11762800067663193, -0.43472999334335327]], "hash": "7001777232390076484041413853888710908810688665947600585326951175177177183242854019704858678447781816541837230396443292222818395153575866787817962934484591", "id": "MD_7001777232390076484041413"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924249566749038660524615
4924249566749038660524615281057350698232179573654254446974033793795254762873253315163495353449479062740229848533009482379365080829817089611667822808758514
2025-04-16T17:19:38
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-15,689.818701
[ [ 0.5589377570907124, -0.8064127458695296, -3.1398258085149027 ], [ 0.7874085999848176, -0.5605468080588706, -3.321414909346777 ], [ -3.2570942297078944, -3.036381459559652, 1.9761676091979004 ], [ -0.6428430290229047, -3.3205333931104573, 1.0844830182151959 ], [ 1.4581719020867465, 1.7894185567260599, -1.0807459002795743 ], [ -1.3597829919794149, -5.4955149466171695, -1.2068317139826357 ], [ -3.0433754028909132, 1.2142418838164644, 3.1963125904142737 ], [ 6.1701120739327155, -3.6796081245296994, -7.0179786378037745 ], [ -3.902580236199917, 2.8849040045343375, 5.899544167719974 ], [ -0.15321807198763296, 6.521989513174095, -1.3383401298049993 ], [ -1.4008567219947348, -0.9594857189263021, 1.0395202161660206 ], [ 2.9175310532719037, 2.0074056819154515, -7.0555716154034425 ], [ 0.007716605160505801, 1.994708036588702, -0.012130288359735572 ], [ -0.6889122373463797, 1.3057406537923961, 2.2830404818214096 ], [ 2.472839361511042, -3.464998252667036, 0.9255459246436184 ], [ -0.7203829549308068, 2.691874858470905, 3.621507527257489 ], [ 0.024245309400082408, 0.5637796086904797, -1.9193955712395363 ], [ 1.2476396510389363, 0.831980213998579, 0.48228568306365277 ], [ 1.9799578451772009, 1.751630137164154, -0.8412284303361968 ], [ -2.785231239420912, -0.06859943182475521, 0.40853761506004876 ], [ 1.845503506707219, 0.43313968301929706, 0.9945802224371273 ], [ -0.6956060231827301, -5.790129107366467, -0.3945810264814693 ], [ 0.8244814971969002, 1.2973674659911067, -0.2112922369508943 ], [ -1.2384910817183727, 0.20617686290579004, -1.0934560141547445 ], [ 0.6939603775318084, -0.4756558618944043, 0.01691623423223402 ], [ -1.1001308437426829, 2.1635088670345732, 6.704351461267434 ] ]
[]
null
null
null
null
null
null
10.042999
4.01129
null
CO_5279044446710648838216799
5279044446710648838216799295298685778316232448146120053410523085094538787209714704197920266651854394936367671019561249277626157485996791426202310571011472
8482672838810237956874287318623147870863875123913272895490338037917449761032213904505807397200434157745140546054537465131707283598542228086634221614233356
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.9172558784484863, -0.6462464928627014, -0.39368489384651184 ], [ -2.5428667068481445, -0.5923717021942139, 0.45681849122047424 ], [ -1.2837544679641724, 0.30967977643013, -0.05884438008069992 ], [ -0.06371762603521347, -0.17403756082057953, -0.050391677767038345 ], [ 0.14852842688560486, -1.518315076828003, 0.14235647022724152 ], [ 1.5807486772537231, -1.613649606704712, 0.39682990312576294 ], [ 2.4414315223693848, -1.2204017639160156, -0.7237704396247864 ], [ 2.0440268516540527, 0.24225793778896332, -0.9227150082588196 ], [ 1.120384931564331, 0.7158244252204895, -0.048172395676374435 ], [ 1.6878753900527954, 0.758782684803009, 1.3803014755249023 ], [ 0.36079469323158264, 2.0071089267730713, -0.42406439781188965 ], [ -1.2453364133834839, 1.724631905555725, 0.06183095648884773 ], [ -4.441740989685059, -1.6148356199264526, -0.05673452466726303 ], [ -3.6356265544891357, -1.0099478960037231, -1.512844443321228 ], [ -4.654928684234619, 0.4156498610973358, -0.5314594507217407 ], [ -2.958031415939331, -0.33151453733444214, 1.3376867771148682 ], [ -2.2169342041015625, -1.595426082611084, 0.8821920156478882 ], [ 1.6755326986312866, -1.1568603515625, 1.3509281873703003 ], [ 1.4652910232543945, -2.7608706951141357, 0.6136000752449036 ], [ 3.138309955596924, 0.6843825578689575, -1.0815026760101318 ], [ 1.4130730628967285, 0.17724895477294922, -1.902911901473999 ], [ 1.8865060806274414, 2.1330759525299072, 1.530696988105774 ], [ 0.1774671971797943, 1.876634120941162, -1.495463490486145 ], [ 1.0023293495178223, 2.8155758380889893, 0.019961874932050705 ], [ -1.9488991498947144, 2.311427116394043, -0.5896923542022705 ], [ -1.443174123764038, 2.0557479858398438, 0.9388039708137512 ] ]
[ false, false, false ]
C9H14O3
C9H14O3
A14B9C3
[ "C", "H", "O" ]
[ 0.34615384615384615, 0.5384615384615384, 0.11538461538461539 ]
[ 6, 6, 6, 6, 8, 6, 8, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
26
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_026__ix_1511" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/9190/MD_3610085134448445599049190.json
null
{"cm5-atomic-charges": [-0.2196359932422638, -0.16824699938297272, -0.04974399879574776, 0.06946899741888046, -0.24880999326705933, 0.027734000235795975, -0.2670139968395233, -0.05519000068306923, 0.033720001578330994, -0.3299030065536499, -0.1459980010986328, -0.1734900027513504, 0.08286400139331818, 0.06265000253915787, 0.07933899760246277, 0.09166000038385391, 0.10172100365161896, 0.12826700508594513, 0.11622299998998642, 0.11772000044584274, 0.11230699717998505, 0.23307999968528748, 0.10727299749851227, 0.09543199837207794, 0.0911559984087944, 0.10729800164699554, -0.00011800000356743112], "hirshfeld-atomic-charges": [-0.10739400237798691, -0.06026000156998634, -0.03699599951505661, 0.050680000334978104, -0.16221800446510315, 0.07836700230836868, -0.19303199648857117, 0.005377999972552061, 0.03541500121355057, -0.22838400304317474, -0.04832100123167038, -0.05749199911952019, 0.03881499916315079, 0.024188999086618423, 0.04937800019979477, 0.024575000628829002, 0.0497869998216629, 0.035822998732328415, 0.05222399905323982, 0.06451600044965744, 0.051596999168395996, 0.17134800553321838, 0.047582000494003296, 0.04189400002360344, 0.04091800004243851, 0.0314910002052784, -0.00011800000356743112], "hirshfeld-atomic-dipoles": [[0.012232000008225441, 0.020315000787377357, 0.05621400102972984], [0.03445199877023697, 0.022050000727176666, -0.025546999648213387], [-0.1465969979763031, 0.011679000221192837, -0.011653999797999859], [0.11580999940633774, -0.11631199717521667, -0.010627999901771545], [0.048319000750780106, 0.0625929981470108, 0.02327900007367134], [0.021983999758958817, 0.04124300181865692, -0.07225000113248825], [-0.07241199910640717, 0.07348500192165375, 0.05050799995660782], [0.04792200028896332, -0.04117700085043907, 0.006479999981820583], [0.03392000123858452, 0.02200699970126152, 0.07532499730587006], [-0.039406001567840576, -0.0010600000387057662, -0.11053899675607681], [-0.026732999831438065, 0.03304800018668175, 0.003137999912723899], [-0.013233999721705914, 0.026673000305891037, 0.02035599946975708], [-0.0530720017850399, -0.1404609978199005, 0.04089599847793579], [0.032354000955820084, -0.0579259991645813, -0.1211090013384819], [-0.0790959969162941, 0.11344499886035919, -0.022489000111818314], [-0.07011300325393677, 0.019453000277280807, 0.14765700697898865], [0.015673000365495682, -0.1213729977607727, 0.09188400208950043], [0.009321000427007675, 0.0014860000228509307, 0.144664004445076], [-0.02782299928367138, -0.14191700518131256, 0.04215199872851372], [0.14486999809741974, 0.04883300140500069, -0.0253090001642704], [-0.07829800248146057, -0.006008000113070011, -0.11855699867010117], [0.026246000081300735, 0.15715999901294708, 0.020963000133633614], [-0.03840300068259239, -0.021398000419139862, -0.14959700405597687], [0.08351100236177444, 0.10208500176668167, 0.054042998701334], [-0.09445499628782272, 0.07804200053215027, -0.06794700026512146], [-0.04606100171804428, 0.06213200092315674, 0.15560999512672424], [-0.15908899903297424, 0.24809899926185608, 0.19754299521446228]], "hash": "361008513444844559904919004727062911078601467366624344797212475646117117554363589194623245974739821533844008083077016679894186361424859450535854709518405", "id": "MD_3610085134448445599049190"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924138665679809092297786
4924138665679809092297786581509122544213536437351242057531899517564958578844691720951838255651534629926658129195911151241624097464078183165778886812351446
2025-04-16T15:41:29
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-15,412.87277
[ [ -1.7770850335613229, -1.9018252577380608, 3.4003442674411 ], [ 2.2012121355340932, -0.6472045373975338, -0.549006761014165 ], [ 3.888044138888129, 1.9539944752932126, 1.7527709586595015 ], [ 3.2481728312573392, -1.8897812481854364, 2.592818830337904 ], [ -9.042291874118463, 1.5534953739481825, -1.8083926463131559 ], [ 1.6846505142319566, 3.1874128852105645, 2.1830615783646445 ], [ 0.29859233728772094, -0.2995433175305883, -0.7949861322043597 ], [ -2.185041137824494, -3.023411736314517, -3.6671164636776745 ], [ 0.830063149336302, 0.7203556863167808, 0.7917215012946681 ], [ -0.2672484086214836, -2.8815235073576133, -1.1616950618477557 ], [ 3.050458146615805, 2.9059288155405625, 1.5857415744221963 ], [ 0.39569399648349485, -2.1443263600852562, -0.023426002857331703 ], [ -0.8318393599495489, -0.7325546403918541, -3.8324546869938065 ], [ 1.97352772352331, 4.886409123307689, -0.021270231700281497 ], [ -2.2103634418530906, -1.419352242337159, 1.2898077749465409 ], [ -2.043017072649022, -0.27225724246829297, -3.5939810271568438 ], [ -1.9485060838411858, -0.6394022671954801, 2.094500621411342 ], [ 0.9575326171179795, -0.08221321134949676, -4.417431132110594 ], [ -0.18259921798071704, -0.22103654692593377, 1.3692316174245769 ], [ 0.8833580335251029, 0.7997436437042399, -0.11262816980193888 ], [ 3.57342191136562, -2.2458029085368914, 3.8457560939009974 ], [ -2.4967359934665474, 2.3928950838493277, -0.9233663615574741 ] ]
[]
null
null
null
null
null
null
9.351293
3.746218
null
CO_5288654858387433582610971
5288654858387433582610971057577689725535689171175719599637023815705843481431925189045589233941239235625025148220333324255773468550043012060749321568795146
374219041359218896655519258409985259621127036464309062053646487509750099540057059379938638705803706383403905398843448189732662159606795344394502721840213
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.6103436946868896, -0.4950937330722809, -0.34719204902648926 ], [ 2.102015733718872, -0.02588244341313839, -0.30484727025032043 ], [ 1.864357829093933, 1.295468807220459, 0.23383110761642456 ], [ 0.3190574049949646, 1.7620760202407837, 0.32417032122612 ], [ -0.2567305266857147, 0.4383021295070648, -0.032847121357917786 ], [ -1.672269582748413, 0.5323099493980408, -0.2565135359764099 ], [ -2.42734956741333, 1.682902216911316, -0.09421248733997345 ], [ -2.6271309852600098, -0.3898914158344269, -0.16536256670951843 ], [ -2.210120439529419, -1.7482647895812988, 0.0718393474817276 ], [ -0.9312528967857361, -1.8822704553604126, 0.3979027271270752 ], [ 0.07370922714471817, -0.9421311020851135, 0.01946638897061348 ], [ 1.3530192375183105, -1.116356372833252, 0.05956262722611427 ], [ 4.003992080688477, -0.2907731235027313, 0.90036940574646 ], [ 3.2515828609466553, -1.9199944734573364, -0.44161999225616455 ], [ 4.3790717124938965, 0.06050562858581543, -1.0706349611282349 ], [ 2.5504508018493652, 1.4099218845367432, 1.5509101152420044 ], [ 2.583977699279785, 1.9156529903411865, -0.5066055059432983 ], [ 0.013489145785570145, 2.0119788646698, 1.6193329095840454 ], [ 0.15765683352947235, 2.514333724975586, -0.49572381377220154 ], [ -1.9192508459091187, 2.479926586151123, -0.0892227366566658 ], [ -3.6035094261169434, -0.015400925651192665, -1.1300450563430786 ], [ -0.3664422035217285, -2.9185733795166016, 0.7556875944137573 ] ]
[ false, false, false ]
C7H10N4O
C7H10N4O
A10B7C4D
[ "C", "H", "N", "O" ]
[ 0.3181818181818182, 0.45454545454545453, 0.18181818181818182, 0.045454545454545456 ]
[ 6, 7, 6, 6, 6, 6, 8, 7, 7, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
22
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_022__ix_3570" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/3119/MD_6205632230934062914763119.json
null
{"cm5-atomic-charges": [-0.08564300090074539, -0.2643339931964874, -0.004790999926626682, -0.12522399425506592, -0.06032299995422363, 0.20534299314022064, -0.41739898920059204, -0.2601439952850342, -0.2495889961719513, 0.10184299945831299, 0.1142750009894371, -0.3129810094833374, 0.05593099817633629, 0.10832100361585617, 0.10306599736213684, 0.008183999918401241, 0.09511400014162064, 0.09377700090408325, 0.11361899971961975, 0.35958999395370483, 0.28617599606513977, 0.13531799614429474, 0.00013000000035390258], "hirshfeld-atomic-charges": [-0.048695001751184464, -0.10269699990749359, -0.00710600009188056, -0.05683799833059311, -0.0731389969587326, 0.10866899788379669, -0.21485500037670135, -0.09669200330972672, -0.14732599258422852, 0.04636799916625023, 0.018773000687360764, -0.18435899913311005, 0.018407000228762627, 0.06851200014352798, 0.0593780018389225, -0.018573999404907227, 0.03990200161933899, 0.062199000269174576, 0.05938500165939331, 0.17620599269866943, 0.20644299685955048, 0.08616799861192703, 0.00013000000035390258], "hirshfeld-atomic-dipoles": [[-0.030230000615119934, 0.07916700094938278, -0.04950299859046936], [-0.009057000279426575, -0.025422999635338783, 0.1063700020313263], [-0.07329100370407104, -0.03744100034236908, -0.04682999849319458], [-0.01334100030362606, 0.041453998535871506, -0.017923999577760696], [0.11912500113248825, 0.0006169999833218753, 0.02798599936068058], [-0.07626400142908096, 0.05873500183224678, -0.042927999049425125], [0.11562799662351608, 0.02078000083565712, -0.0013760000001639128], [0.06038299947977066, -0.08610899746417999, -0.056304000318050385], [0.08995600044727325, 0.1901240050792694, -0.03960699960589409], [0.029992999508976936, -0.010480999946594238, 0.052097998559474945], [-0.04747200012207031, -0.05046499893069267, -0.02930000051856041], [-0.01867000013589859, 0.18407200276851654, -0.024103999137878418], [0.03930800035595894, 0.011149000376462936, 0.10089000314474106], [-0.03288700059056282, -0.12335699796676636, -0.007174000144004822], [0.11255999654531479, 0.07496900111436844, -0.09065499901771545], [0.032030001282691956, 0.01153200026601553, 0.06377299875020981], [0.07945699989795685, 0.06686700135469437, -0.09877300262451172], [-0.03691300004720688, 0.008578999899327755, 0.13175299763679504], [-0.018804000690579414, 0.10912299901247025, -0.1265069991350174], [0.06275899708271027, 0.1858769953250885, -0.0021669999696314335], [-0.11531300097703934, 0.044544998556375504, -0.12086000293493271], [0.07863099873065948, -0.12220799922943115, 0.043623000383377075], [0.3475860059261322, 0.6321070194244385, -0.22752100229263306]], "hash": "6205632230934062914763119750996292431448174847274989475278894590957213689456932921050171837669249712058657169121607630626764812313001010848058831093858540", "id": "MD_6205632230934062914763119"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924395087025832800214102
4924395087025832800214102830965619242863313657972698057864669324159338464853972930847749887749730250086126486735759062174043970463199742007826603533154299
2025-04-16T15:45:08
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-18,646.53086
[ [ 1.5298844035329198, -0.1412798803698277, 0.3304095385998091 ], [ 3.9122189309807616, -0.6473123447247333, -0.018525600398707202 ], [ -2.0292410499393414, 0.5444918793569287, 0.07028172284359659 ], [ -0.43712454999833683, -0.13130200052381186, 0.08799095802252277 ], [ 0.20171100646587084, 1.2019593499188468, 0.033880397615282776 ], [ -1.250082574196603, 0.48106234613404064, -1.2299315752829578 ], [ 1.4178272273579506, -0.2730360452356096, 1.9952714527848228 ], [ -0.6593403377680043, -1.0451759700037606, 3.3657664484123955 ], [ -1.0825027491631596, -4.438065261932967, 0.7539306488452655 ], [ -0.6258907196307579, 2.8943752355591563, 3.5350021574983095 ], [ -0.5687311936533814, 1.8421069930211413, -4.490281109831806 ], [ -0.48728724359055003, -0.24313639009478227, -1.016722134285607 ], [ 0.9914092576960604, -1.4698823019413803, -0.8631037382631584 ], [ -0.7237147943575959, 0.36531531593159006, -2.4442413772087064 ], [ -0.18913538565262997, 1.0598790242200127, -0.10972799050777499 ] ]
[]
null
null
null
null
null
null
4.886659
2.540053
null
CO_4836460472653035781865754
4836460472653035781865754888072126954229376802388736195402208997883937539501003430366166759563738000737537682170322671130448838141798425969507061827527633
1214553655137729722932449769853873249539723336339419707648102195864186328964438967520649250108725333096626136778335779853385032183638971239791324544848915
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.6885266304016113, -0.2760279178619385, 0.03459784761071205 ], [ 2.2587811946868896, -0.08608367294073105, 0.011211046949028969 ], [ 1.1049758195877075, 0.16474862396717072, -0.08665969967842102 ], [ -0.28419312834739685, 0.37121444940567017, -0.1526912897825241 ], [ -1.0712642669677734, 1.7704585790634155, 0.09928609430789948 ], [ -0.9742560386657715, -0.7562544345855713, -0.4514808654785156 ], [ -2.356370449066162, -0.9153046607971191, -0.062404751777648926 ], [ -1.1882905960083008, -1.9027470350265503, 0.31408247351646423 ], [ 4.28727388381958, 1.3811630010604858, -0.24014049768447876 ], [ 4.0606279373168945, -1.4039934873580933, -1.3158284425735474 ], [ 4.029769420623779, -0.9143437147140503, 1.56298828125 ], [ -3.0532305240631104, -1.2409641742706299, -0.7895987629890442 ], [ -2.785473585128784, -0.14259175956249237, 0.672137975692749 ], [ -0.8374279141426086, -1.9192358255386353, 1.450122594833374 ], [ -1.082095742225647, -2.9283881187438965, -0.11670625954866409 ] ]
[ false, false, false ]
C6H7NS
C6H7NS
A7B6CD
[ "C", "H", "N", "S" ]
[ 0.4, 0.4666666666666667, 0.06666666666666667, 0.06666666666666667 ]
[ 6, 6, 6, 6, 16, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]
15
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_015__ix_8605" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/0177/MD_1168419782585328197300177.json
null
{"cm5-atomic-charges": [-0.10739000141620636, -0.06836099922657013, -0.04124699905514717, 0.1497430056333542, -0.1787009984254837, -0.3629220128059387, -0.05857300013303757, -0.03095800057053566, 0.07957199960947037, 0.07090499997138977, 0.08629699796438217, 0.12377800047397614, 0.11310099810361862, 0.10681799799203873, 0.11793799698352814, 9.999999974752427e-07], "hirshfeld-atomic-charges": [-0.07972799986600876, -0.06473000347614288, -0.046213001012802124, 0.09752299636602402, -0.2005629986524582, -0.11554399877786636, -0.02006799913942814, -0.00986700039356947, 0.06940899789333344, 0.06136000156402588, 0.0738999992609024, 0.058476999402046204, 0.057103998959064484, 0.05749199911952019, 0.061448998749256134, 9.999999974752427e-07], "hirshfeld-atomic-dipoles": [[-0.13645100593566895, 0.011261999607086182, 0.01165200024843216], [0.1598300039768219, -0.04058799892663956, 0.026468999683856964], [-0.2198760062456131, 0.044564999639987946, -0.028615999966859818], [0.04399599879980087, -0.08635500073432922, -0.02877900004386902], [-0.07126999646425247, -0.02261899970471859, 0.011284999549388885], [0.03444699943065643, 0.02518399991095066, 0.04279699921607971], [-0.052563998848199844, 0.015236999839544296, -0.032715000212192535], [0.050301000475883484, -0.044273000210523605, -0.01849599927663803], [0.012041999958455563, 0.13178500533103943, -0.02185799926519394], [0.0015089999651536345, -0.0813940018415451, -0.10244700312614441], [0.00029799999902024865, -0.049345001578330994, 0.1265760064125061], [-0.1229420006275177, -0.0518219992518425, -0.11274400353431702], [-0.09289199858903885, 0.06381800025701523, 0.09122499823570251], [0.04152600094676018, -0.019385000690817833, 0.1409910023212433], [0.016858000308275223, -0.15298199653625488, -0.053801000118255615], [-0.33518800139427185, -0.2569099962711334, 0.05153999850153923]], "hash": "11684197825853281973001772062530886221493556301727944282506739061779115504576380078504666058896757100676376380741444052880928226291238162785783869967753419", "id": "MD_1168419782585328197300177"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924565796326292530274516
4924565796326292530274516147969575475851456694710559876398523400794234593039200478343633507067044860603559425225629440873296772358996409625169417176915578
2025-04-16T16:45:20
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-29,359.248877
[ [ -0.3324833471075794, -1.0127300700143893, -4.048840161247843 ], [ 1.9121145471836598, -2.497684211368403, 1.2372738270075023 ], [ -1.8637136696203376, -0.5689697179983746, -0.7373023189714351 ], [ -0.2968419000763927, 2.8989827189967374, 0.27024770273856163 ], [ 2.1431624261586895, -0.8814256112605027, 0.23238241913730553 ], [ -0.5486721376130506, 0.7650666845100432, -0.6804469039311514 ], [ 0.10209729589504235, -1.753293421249427, -0.6501968369630587 ], [ 0.05752084778450998, 1.1453531537915105, 0.7794078467111546 ], [ -2.046614907775455, -1.6908583307908325, 2.7613794131434717 ], [ 2.4295228133346627, 2.297264764052365, 0.7578271209119236 ], [ -0.08108421216682866, 1.2305089805821847, 0.09000556626787233 ], [ -0.16871840371062988, -0.27772006325902576, -0.4809594552669909 ], [ -0.8470988358103683, 0.6154933187470226, -0.9489398612201092 ], [ 0.19965346789323501, 0.1056815854134856, 0.3578842384708363 ], [ -0.6588439780335126, -0.37566960908999253, 1.0602774095476042 ] ]
[]
null
null
null
null
null
null
4.186798
2.102853
null
CO_1256972701104284758925908
1256972701104284758925908096337027701453730842167434084437671777973767101249804732937621896362933506421331771082673061282769161191766382661705106205682395
7890151951232042557784943126048982995362913543546741017700952209809174843980189233130863280361843000915228019946274213406926568700054363738853255758850920
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.3378236293792725, 1.0118130445480347, -0.5896320939064026 ], [ -2.161897897720337, 0.49595633149147034, -0.054852649569511414 ], [ -1.8623696565628052, -0.7719906568527222, 0.047988831996917725 ], [ -0.847001850605011, -1.3545818328857422, 0.844083845615387 ], [ 0.08703919500112534, -0.3373851776123047, 1.2877601385116577 ], [ 1.227869987487793, -0.08396201580762863, 0.20981357991695404 ], [ 1.7325316667556763, 1.6935091018676758, 0.13961730897426605 ], [ 1.6945072412490845, -1.2820254564285278, -0.8251504898071289 ], [ -2.9058382511138916, 1.5573004484176636, -1.503719449043274 ], [ -4.059683322906494, 0.19255796074867249, -0.9613885879516602 ], [ -2.4448390007019043, -1.6410948038101196, -0.3879905045032501 ], [ -0.38876307010650635, -2.1830432415008545, 0.5052279829978943 ], [ 0.6441060304641724, -0.6899005174636841, 2.221414089202881 ], [ -0.4888388514518738, 0.5762099623680115, 1.4307105541229248 ], [ 2.5230610370635986, 1.6919456720352173, -1.0062923431396484 ] ]
[ false, false, false ]
C3H7N3S2
C3H7N3S2
A7B3C3D2
[ "C", "H", "N", "S" ]
[ 0.2, 0.4666666666666667, 0.2, 0.13333333333333333 ]
[ 7, 7, 6, 7, 6, 6, 16, 16, 1, 1, 1, 1, 1, 1, 1 ]
15
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_015__ix_8642" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/8657/MD_7575496109883932702198657.json
null
{"cm5-atomic-charges": [-0.4544749855995178, -0.3186529874801636, 0.17087599635124207, -0.5097470283508301, -0.041648998856544495, 0.016560999676585197, -0.07606299966573715, -0.16091500222682953, 0.2862290143966675, 0.25238001346588135, 0.11537600308656693, 0.3200269937515259, 0.11782500147819519, 0.13250699639320374, 0.14984600245952606, 0.00012399999832268804], "hirshfeld-atomic-charges": [-0.18748199939727783, -0.18535800278186798, 0.07303900271654129, -0.1633799970149994, -0.004796000197529793, 0.04778200015425682, -0.02727299928665161, -0.1722410023212433, 0.1372849941253662, 0.11077199876308441, 0.04546400159597397, 0.12168099731206894, 0.05998999997973442, 0.054489001631736755, 0.09015099704265594, 0.00012399999832268804], "hirshfeld-atomic-dipoles": [[0.11709299683570862, -0.15057800710201263, -0.11571499705314636], [-0.14765499532222748, -0.05471799895167351, -0.07035700231790543], [0.030463000759482384, -0.05800100043416023, 0.027403000742197037], [0.07110299915075302, 0.0025319999549537897, -0.09159000217914581], [-0.03125699982047081, -0.026681000366806984, 0.01600399985909462], [-0.019463999196887016, 0.05874500051140785, 0.08705499768257141], [0.036580998450517654, -0.01107999961823225, -0.07098700106143951], [-0.03356600180268288, -0.08772599697113037, -0.028745999559760094], [0.07066400349140167, 0.08833499997854233, -0.14861799776554108], [-0.10996799916028976, -0.10324600338935852, -0.05200900137424469], [-0.05262700095772743, -0.11726199835538864, -0.04620400071144104], [0.04467799887061119, -0.17421099543571472, -0.027157999575138092], [0.07031899690628052, -0.05065299943089485, 0.13078700006008148], [-0.06680399924516678, 0.11100199818611145, 0.054124001413583755], [0.08448299765586853, 0.029712999239563942, -0.1176069974899292], [0.06404200196266174, -0.543828010559082, -0.45361998677253723]], "hash": "7575496109883932702198657381900478195128634027131748257941968122725007488215828060507416134655078745989078029581649780285432709315288125093090447603651327", "id": "MD_7575496109883932702198657"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924828540020688290089884
4924828540020688290089884106306957385510949505611206730226211148862874376361444009270096541224224720692754888796572554643294887540081364638308664318577634
2025-04-16T21:57:13
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-8,760.309236
[ [ 1.777831119060324, -1.4032211845306315, -1.1696479683339827 ], [ -1.5281815850258247, 0.28243902869762955, 2.7157929809326316 ], [ 2.5288517303485483, 0.06292406916721713, -1.50240787899627 ], [ 0.5440435691504977, -0.581313682305285, -2.2941445858377927 ], [ -0.10046195833775921, -0.571766778342286, 0.9904348862536149 ], [ 0.523435542183558, 2.7195094193245306, 1.0983236138138524 ], [ -0.4596166455908789, 0.5529748512065085, 0.5993595746272175 ], [ -1.5623641612066208, -0.41578658075464014, 0.7609913445272183 ], [ -0.11389391753598638, 0.5552695709674986, 0.09742874317990625 ], [ -1.2506559246833353, 1.0465190252722751, 0.18751180071593657 ], [ -0.7194840536859166, 0.2933083590705768, -0.02652802469861304 ], [ 0.4163882135585221, 0.06383243586502436, 1.0782162041345238 ], [ 0.03450799705824132, -1.0201831194903481, -0.11403469555728227 ], [ -0.8985969312125124, -0.4763340799692775, 0.4466717073871168 ], [ 0.35499913801063654, -0.34083595673545874, -1.8467450902930567 ], [ 0.45319813083775373, -0.7673352507304434, -1.0212226720436437 ] ]
[]
null
null
null
null
null
null
3.129
1.71594
null
CO_7808243962623590274936665
780824396262359027493666588003756815596445544260194648796707603314650674464202231150568163490334496486809774154603495957841800357646884134280279582253854
9127748522990906826633659073549768365083150672936939361210035953794131802043288035306767645764569699388180722600401804194878246050341749143669608336142661
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.5602259635925293, 1.254534363746643, -0.2878574728965759 ], [ -1.3832814693450928, -0.12370581924915314, -0.11057861894369125 ], [ -2.1919162273406982, -0.9714362025260925, 0.46464791893959045 ], [ -0.029953738674521446, -0.6450853943824768, -0.4622264504432678 ], [ 1.0680220127105713, 0.32625681161880493, -0.4021850824356079 ], [ 2.3451056480407715, -0.3662661015987396, -0.26113685965538025 ], [ 1.7272963523864746, 0.38317063450813293, 0.9258328080177307 ], [ -0.6916596293449402, 1.7567732334136963, -0.6008432507514954 ], [ -2.2927873134613037, 1.67824387550354, 0.24117235839366913 ], [ -3.1126620769500732, -0.6722322702407837, 0.6603015065193176 ], [ 0.24466824531555176, -1.5665048360824585, 0.08930931240320206 ], [ -0.13896307349205017, -0.9279951453208923, -1.561489462852478 ], [ 2.326350688934326, -1.424277663230896, -0.1676311045885086 ], [ 3.2271108627319336, 0.0798080638051033, -0.7883691787719727 ], [ 1.2939443588256836, -0.09206102043390274, 1.870846152305603 ], [ 1.9778374433517456, 1.4140814542770386, 1.2831206321716309 ] ]
[ false, false, false ]
C4H9N3
C4H9N3
A9B4C3
[ "C", "H", "N" ]
[ 0.25, 0.5625, 0.1875 ]
[ 7, 6, 7, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
16
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_016__ix_2565" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/6240/MD_4460275237638154707816240.json
null
{"cm5-atomic-charges": [-0.646763026714325, 0.25255998969078064, -0.6307290196418762, -0.028780000284314156, -0.41756901144981384, -0.07126499712467194, -0.0842830017209053, 0.31815800070762634, 0.33485499024391174, 0.30305400490760803, 0.1153160035610199, 0.1136540025472641, 0.1168920025229454, 0.1155799999833107, 0.10604099929332733, 0.10328800231218338, 1.1000000085914508e-05], "hirshfeld-atomic-charges": [-0.21649399399757385, 0.12430600076913834, -0.3394100069999695, -0.0017040000529959798, -0.18137499690055847, -0.025310000404715538, -0.04359399899840355, 0.13752500712871552, 0.13776500523090363, 0.10025700181722641, 0.047164998948574066, 0.050377000123262405, 0.05063299834728241, 0.059147000312805176, 0.05377199873328209, 0.046950001269578934, 1.1000000085914508e-05], "hirshfeld-atomic-dipoles": [[0.030673999339342117, 0.032947998493909836, 0.07902400195598602], [0.026676999405026436, 0.06882599741220474, -0.07330100238323212], [-0.11930699646472931, 0.194255992770195, -0.013685000129044056], [0.0022609999869018793, 0.029293999075889587, 0.016181999817490578], [-0.041471999138593674, -0.12676399946212769, 0.06549900025129318], [0.03671799972653389, -0.04199900105595589, -0.06405600160360336], [-0.016550999134778976, 0.012861999683082104, 0.03067599982023239], [0.12747499346733093, 0.12096499651670456, -0.058692000806331635], [-0.15902599692344666, 0.09887900203466415, 0.11821100115776062], [-0.1919800043106079, 0.05081000179052353, 0.04562599956989288], [0.04127499833703041, -0.12212099879980087, 0.0625159963965416], [-0.018578000366687775, -0.03487300127744675, -0.1400199979543686], [0.013454999774694443, -0.1598680019378662, 0.009452000260353088], [0.12847299873828888, 0.05910100042819977, -0.07618000358343124], [-0.048826999962329865, -0.04047900065779686, 0.14229899644851685], [0.024253999814391136, 0.14202499389648438, 0.06625399738550186], [-0.16447800397872925, 0.2838610112667084, 0.2098039984703064]], "hash": "4460275237638154707816240604150888920247660734424771595039962763813950064582979644589922579289731425000703287999211710174574369323119453771018444403826884", "id": "MD_4460275237638154707816240"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924098979280971084184629
4924098979280971084184629666571903888782845069430420406468852358496265765842222132825612554866485234909056812008616771131149243503853112763932672188378989
2025-04-16T17:42:42
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-32,792.693507
[ [ 2.6668714654450065, -0.36744956648810756, -2.669158785173194 ], [ 0.6108191336439057, -1.2921180043653226, 1.328959016987872 ], [ 2.130256768950969, 1.0624486602681347, -0.03240180073567064 ], [ -0.8893627039780009, 0.7576604681183967, -0.012055929275838548 ], [ -0.08061453183142235, 0.6999855754729601, 1.0223938032623883 ], [ -2.428089234377207, 0.021623279155668182, -1.4000363320567706 ], [ -0.6336371854758551, -2.78286140425846, 2.609837283858868 ], [ 3.316349434837934, -2.9129337068655587, -2.2687847747936214 ], [ -2.2115452169546335, 1.5793896092791382, -1.492473385643946 ], [ -1.1337634859789028, -0.20651300686159, -0.01607813616782879 ], [ 0.29526860748592104, 1.0293641273108685, 0.12106435925236259 ], [ -1.775173594951382, -0.10395273374304642, 0.591086540694544 ], [ -1.1373086085429063, -3.6845874342730327, 1.283857743092007 ], [ 2.074265079657185, -2.55599646985283, -2.367355036389773 ], [ 0.8462864034419249, 0.45971563370090257, -1.3438145321539199 ], [ 1.3270415975295018, 2.063234165006329, 0.35749695319244856 ], [ 1.294508519071497, 0.5729214875704274, -0.3685762975100365 ], [ 1.3429635283816217, -2.841288008455234, 2.2474759241721514 ], [ -2.6572465570266433, -2.536749491384849, -2.8628411615295017 ], [ -0.4030179762092358, 0.8357960459817514, 0.7570094172872371 ], [ -0.7767339512967659, -4.590160062160581, 0.5955940223189778 ], [ 1.1798605204531218, 2.114486792197083, 0.17022980972540316 ], [ -0.9422067437025615, -2.0607201812596947, 2.7461243975763963 ], [ -1.0500883753409336, -0.8241294887872153, 2.2994267900744703 ], [ 0.8463014569333109, -3.2388477762229493, 3.7771551541928456 ], [ 0.09723241422743474, -0.2963649020715626, -1.2232330250419263 ], [ -1.0228512874820883, 1.4421136281644966, 3.344445433353442 ], [ 2.2959400568103887, 1.9655156167746621, -2.137904956278229 ], [ 0.6123490650832636, 0.8283253580714413, 1.0128213032955171 ], [ 0.41637277992846466, -0.2583393520064586, -0.1451537848706957 ], [ -0.8224709184214671, -1.5429011626029918, 1.6599978624868386 ], [ -1.128169061180143, 0.08164320608307243, -0.6119870210126546 ], [ -1.600098144910787, 0.31890276636013715, 0.7206222902382988 ], [ 0.034719164090185155, -0.5239088401719869, -0.9960169438742662 ], [ 0.28210871353479056, 0.9540325029726658, 1.3648011265523838 ], [ 0.41424800749615326, -0.2924350538295586, 0.770439615176287 ], [ 2.148688527366916, 0.3353734907408192, 0.05901107373964365 ], [ -0.5729409506704013, 1.3090850631379183, 1.0714196288014362 ], [ -1.1023727495709312, 1.0412815253433498, -0.6440533398673779 ], [ 0.9673031946752104, 2.8272682915146294, -1.1045200768977437 ], [ -0.32470350508713625, -0.49175240310957175, 0.5354157391245493 ], [ -0.5040128889642501, 0.0005493782392554463, 1.6860312792566705 ], [ 0.06095776387570914, 0.6912286503542159, -2.530544411824407 ], [ -1.2301306665764413, 0.444019758645355, 1.1174479342038723 ], [ -0.6185187664046906, 1.6234678539826228, 0.1928855296733902 ], [ 1.3784332034185072, -1.0371780550988439, 1.0284218902574425 ], [ -1.0702962429998153, -0.2794461462528085, 1.1412645849829222 ], [ 0.019639506492210933, -0.6918638367314904, -1.0625071509383688 ], [ 0.7377118043482306, 1.412624902927416, 0.6319292984531418 ], [ -1.5720902371967238, 2.0336547133396823, -2.986874631888436 ], [ -0.5107872641989301, -0.017776801659939247, -0.20668575454514776 ], [ 0.7188756797562623, 0.4051870981532066, -0.18824397313956565 ], [ 0.5194872192021257, 2.6376328207685287, 2.3008893609412624 ], [ 0.3844965050668463, -0.8233564387851252, -2.859006728094011 ], [ 0.784735312792303, 0.9854234421212621, 0.8183069807856359 ], [ -1.4677087197036653, 2.446621349402395, 1.72447972092238 ], [ -0.1431632140606655, 1.7312587591914288, -0.44992285604526394 ], [ 0.23542449152620132, 0.4024764053154296, 0.6040180980170741 ], [ 2.112627660668322, 0.63774146668286, -2.780364653464928 ], [ -0.46464506925055266, -0.5364706492801682, -0.8174366659688324 ], [ 0.5485195752929424, 0.41941746260290386, -0.8325806810438688 ], [ -0.3459282943770782, -0.7105396441744546, -1.0921267452487118 ], [ 1.2996473856864919, -1.1884498297603718, -0.6929886417174844 ], [ -2.4328814145239157, 3.374874570978326, -2.221605409494289 ], [ 0.7439828759820218, 0.11473864902020695, -0.8598105209253801 ], [ -0.19169670933513816, 0.3768210744681384, 0.050533845151823714 ], [ -0.41690317474533267, -0.542616934059439, 0.05188289394005656 ], [ -0.3592144703948365, -2.6730161282992797, -0.38373546744677145 ], [ -2.1394565302792765, -0.2701274522055195, 1.3103055616987842 ], [ 0.754693004279401, 1.7390399443685107, -0.689520864701815 ], [ -1.885156734535378, -4.388767662586471, -2.28463118476303 ], [ 4.564886821363168, -0.3859595321000437, 1.9947564915980123 ], [ -2.0188885054188273, 3.172632890927228, -0.4648074644909602 ] ]
[]
null
null
null
null
null
null
5.294775
2.351726
null
CO_1322949104136087277693446
13229491041360872776934468615315671373327896577366015994495544536059334987430566858933017807718526467876692872741630192927214397196825992354636790371777843
7286934671198334515084504040297456398555593539129643745996040132709578133270677815282198917173844634718290209467118068182024095975248935357586366467462640
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 6.2922492027282715, 0.3943060636520386, -0.13357365131378174 ], [ 6.795246601104736, -0.7740300893783569, -1.1430646181106567 ], [ 8.155035972595215, -0.5920456647872925, -1.4136031866073608 ], [ 6.672978401184082, -2.24295711517334, -0.561005711555481 ], [ 5.282158851623535, -2.5318591594696045, 0.018860818818211555 ], [ 4.402923107147217, -2.6246085166931152, -1.0534346103668213 ], [ 4.811825752258301, -1.3737355470657349, 0.9433136582374573 ], [ 4.076010227203369, -1.562822937965393, 2.1031596660614014 ], [ 5.037472724914551, -0.05986033380031586, 0.472227543592453 ], [ 3.9422218799591064, 0.6791054010391235, 0.3170455992221832 ], [ 2.5090763568878174, 0.4763585031032562, 0.4662221670150757 ], [ 1.6395083665847778, 1.5099833011627197, 0.5583099722862244 ], [ 1.8469479084014893, 3.1494598388671875, 0.48530688881874084 ], [ 0.5740899443626404, 3.741485357284546, -0.2679237425327301 ], [ -0.873498797416687, 3.1591153144836426, -0.08751103281974792 ], [ 0.14182128012180328, 1.0906754732131958, 1.001151204109192 ], [ -0.944507896900177, 1.5712422132492065, -0.05296410247683525 ], [ -0.5852428674697876, 0.890839695930481, -1.3830626010894775 ], [ -0.23877274990081787, -0.3293929696083069, 1.4209085702896118 ], [ -1.8328237533569336, -0.1813216358423233, 1.5072280168533325 ], [ -2.2518718242645264, 1.067692518234253, 0.48906680941581726 ], [ -3.5394909381866455, 0.619724452495575, -0.3976929783821106 ], [ -3.9139645099639893, 1.9122581481933594, -1.2750288248062134 ], [ -4.796686172485352, 0.44064804911613464, 0.42540276050567627 ], [ -5.915087699890137, -0.27844053506851196, -0.3801490068435669 ], [ -6.935143947601318, -1.1868455410003662, 0.42367294430732727 ], [ -7.939275741577148, -2.0843164920806885, -0.5076074600219727 ], [ -8.852081298828125, -1.3222260475158691, -1.4480968713760376 ], [ -8.990537643432617, -2.691772699356079, 0.5704570412635803 ], [ 7.039463520050049, 0.5714696645736694, 0.6472259759902954 ], [ 6.331890106201172, 1.3421447277069092, -0.8281017541885376 ], [ 6.278503894805908, -0.6898201107978821, -2.074272632598877 ], [ 8.633810997009277, -1.1779932975769043, -2.051600217819214 ], [ 7.3590826988220215, -2.2455530166625977, 0.32348066568374634 ], [ 6.854224681854248, -3.003782272338867, -1.399287462234497 ], [ 5.2404046058654785, -3.49391770362854, 0.5181921124458313 ], [ 3.435833215713501, -2.7687008380889893, -0.7983294129371643 ], [ 3.6704065799713135, -0.7551311254501343, 2.6205060482025146 ], [ 4.237629413604736, -2.563059091567993, 2.609635829925537 ], [ 4.056141376495361, 1.6093796491622925, -0.08939715474843979 ], [ 2.1366047859191895, -0.5301173329353333, 0.4232832193374634 ], [ 2.7056546211242676, 3.371976137161255, -0.222623810172081 ], [ 1.9621379375457764, 3.326279640197754, 1.6507701873779297 ], [ 0.976961076259613, 3.5345547199249268, -1.3334884643554688 ], [ 0.6776265501976013, 4.785134315490723, -0.15618199110031128 ], [ -1.6082862615585327, 3.6635851860046387, -0.8394351005554199 ], [ -1.0917109251022339, 3.6043174266815186, 0.8609836101531982 ], [ -0.01359696127474308, 1.7240115404129028, 1.9506176710128784 ], [ -0.9479868412017822, -0.20455491542816162, -1.448999285697937 ], [ -1.0496678352355957, 1.2762057781219482, -2.1908936500549316 ], [ 0.5124944448471069, 0.8913262486457825, -1.5249193906784058 ], [ 0.07459941506385803, -0.7712623476982117, 2.370898485183716 ], [ -0.14785940945148468, -1.2231481075286865, 0.537630021572113 ], [ -2.1150786876678467, 0.10927630960941315, 2.658215045928955 ], [ -2.395496129989624, -1.117132544517517, 1.1761466264724731 ], [ -2.5514602661132812, 1.7474368810653687, 1.1886848211288452 ], [ -3.324108123779297, -0.4270998537540436, -0.8072360754013062 ], [ -3.9196691513061523, 2.719992160797119, -0.5589451193809509 ], [ -3.221116065979004, 2.1738409996032715, -1.966799259185791 ], [ -4.930901527404785, 1.9491221904754639, -1.622262954711914 ], [ -5.2705888748168945, 1.3413617610931396, 0.8678719997406006 ], [ -4.533954620361328, -0.02107645384967327, 1.4230937957763672 ], [ -5.520473480224609, -0.9619899988174438, -1.0854302644729614 ], [ -6.3853607177734375, 0.3177309036254883, -1.02545964717865 ], [ -7.553164958953857, -0.6620581746101379, 1.2020235061645508 ], [ -6.332303047180176, -1.9436308145523071, 0.9664958715438843 ], [ -7.281196117401123, -2.770909309387207, -1.0438437461853027 ], [ -9.025053977966309, -0.18895940482616425, -1.118849515914917 ], [ -8.159438133239746, -1.182949185371399, -2.4102160930633545 ], [ -9.736673355102539, -2.021594524383545, -1.5766960382461548 ], [ -8.77788257598877, -1.6168700456619263, 1.5015614032745361 ], [ -10.307861328125, -2.6859989166259766, 0.08829060941934586 ], [ -8.521987915039062, -3.7984845638275146, 0.9360450506210327 ] ]
[ false, false, false ]
C27H44O2
C27H44O2
A44B27C2
[ "C", "H", "O" ]
[ 0.3698630136986301, 0.6027397260273972, 0.0273972602739726 ]
[ 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
73
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_073__ix_53" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/6857/MD_2568774319412267305086857.json
null
{"cm5-atomic-charges": [-0.1390170007944107, 0.009495999664068222, -0.4797869920730591, -0.16413800418376923, 0.004782999865710735, -0.45064398646354675, -0.015731999650597572, -0.2094220072031021, -0.03095100075006485, -0.12011899799108505, -0.1276410073041916, -0.02502799965441227, -0.14422300457954407, -0.17213399708271027, -0.1560879945755005, -0.07084400206804276, -0.012118999846279621, -0.2599340081214905, -0.15622800588607788, -0.15709200501441956, -0.10592199862003326, -0.07449399679899216, -0.268981009721756, -0.16607500612735748, -0.19727399945259094, -0.16569900512695312, -0.11626899987459183, -0.2376299947500229, -0.18717099726200104, 0.09883999824523926, 0.10291600227355957, 0.10265100002288818, 0.346341997385025, 0.0994039997458458, 0.10081899911165237, 0.09805800020694733, 0.3374660015106201, 0.104933001101017, 0.09302599728107452, 0.09540899842977524, 0.0956529974937439, 0.10099200159311295, 0.0911640003323555, 0.07826200127601624, 0.09252700209617615, 0.09017200022935867, 0.08914399892091751, 0.0875919982790947, 0.08312299847602844, 0.08967699855566025, 0.08577500283718109, 0.0956450030207634, 0.07223500311374664, 0.07056000083684921, 0.07888399809598923, 0.09178200364112854, 0.09287100285291672, 0.08950799703598022, 0.09034299850463867, 0.09265899658203125, 0.08657900243997574, 0.08131899684667587, 0.088919997215271, 0.09293600171804428, 0.07826399803161621, 0.08312500268220901, 0.09442300349473953, 0.08553300052881241, 0.07015399634838104, 0.08723799884319305, 0.06464499980211258, 0.06998100131750107, 0.07505600154399872, 0.00022899999748915434], "hirshfeld-atomic-charges": [-0.04979600012302399, 0.0528549998998642, -0.27429699897766113, -0.07453099638223648, 0.04291100054979324, -0.2546829879283905, -0.003759999992325902, -0.11074800044298172, -0.01749899983406067, -0.05755100026726723, -0.06971599906682968, -0.007156000006943941, -0.0530490018427372, -0.06599800288677216, -0.05651799961924553, -0.019679000601172447, 0.012272000312805176, -0.11219599843025208, -0.06667499989271164, -0.06678300350904465, -0.034832000732421875, -0.010816999711096287, -0.1073329970240593, -0.061882998794317245, -0.07061599940061569, -0.05967799946665764, -0.04453599825501442, -0.11448399722576141, -0.10660699754953384, 0.04105199873447418, 0.055525001138448715, 0.030595999211072922, 0.18593500554561615, 0.042125001549720764, 0.047265999019145966, 0.029013000428676605, 0.1834000051021576, 0.04430299997329712, 0.04517100006341934, 0.02489900030195713, 0.03395700082182884, 0.05127200111746788, 0.046799998730421066, 0.029247000813484192, 0.03354400023818016, 0.04405900090932846, 0.029146000742912292, 0.03238900005817413, 0.036782000213861465, 0.025622999295592308, 0.03179499879479408, 0.042002998292446136, 0.033906999975442886, 0.03050299920141697, 0.029890000820159912, 0.018981000408530235, 0.04038200154900551, 0.03389500081539154, 0.027806999161839485, 0.03829199820756912, 0.03297099843621254, 0.029688000679016113, 0.027641000226140022, 0.023934999480843544, 0.027323000133037567, 0.02977599948644638, 0.03778799995779991, 0.04448999837040901, 0.02864000014960766, 0.038350000977516174, 0.03778399899601936, 0.04506700113415718, 0.04060300067067146, 0.00022899999748915434], "hirshfeld-atomic-dipoles": [[-0.026000000536441803, 0.007985999807715416, 0.005994999781250954], [0.04700800031423569, 0.02174600027501583, 0.0026310000102967024], [-0.08219499886035919, -0.12102299928665161, -0.07637199759483337], [-0.0030869999900460243, -0.013550999574363232, -0.006643999833613634], [-0.03932100161910057, 9.000000318337698e-06, -0.03690300136804581], [-0.040174998342990875, -0.011039000004529953, 0.14149600267410278], [0.06415800005197525, -0.0004970000009052455, -0.08529400080442429], [-0.06567200273275375, 0.010149000212550163, 0.09160400182008743], [0.11610499769449234, -0.03884400054812431, 0.03875900059938431], [-0.06831400096416473, 0.03401000052690506, 0.0072130002081394196], [0.0663359984755516, -0.07999599725008011, -0.012005999684333801], [-0.050349000841379166, 0.10312899947166443, -0.003312000073492527], [0.003665999975055456, 0.022079000249505043, -0.0048409998416900635], [-0.03874099999666214, 0.00046800001291558146, 0.047550998628139496], [0.004867000039666891, -0.021842999383807182, -0.020679999142885208], [0.02018200047314167, -0.021939000114798546, -0.02306400053203106], [-0.00662099989131093, 0.026645999401807785, -0.02376900054514408], [-0.010692000389099121, 0.017694000154733658, -0.0015409999759867787], [0.031207000836730003, 0.01818699948489666, 0.023569000884890556], [0.009664000011980534, 0.013616000302135944, -0.009719000197947025], [-0.011638999916613102, -0.0044109998270869255, -0.054382000118494034], [0.010851000435650349, 0.00748499995097518, -0.02122199907898903], [-0.004013000056147575, -0.014706999994814396, -0.022065000608563423], [-0.010804000310599804, -0.002624999964609742, -0.031564000993967056], [0.001803999999538064, 0.02590099908411503, 0.029330000281333923], [0.018875999376177788, 0.025745000690221786, -0.03432700037956238], [0.03878000006079674, -0.011013999581336975, -0.022846000269055367], [-0.017789000645279884, 0.0004070000140927732, 0.008067999966442585], [0.021911999210715294, -0.017354000359773636, -0.055174000561237335], [0.09470099955797195, 0.03244800120592117, 0.11711099743843079], [0.016798999160528183, 0.11510399729013443, -0.09152799844741821], [-0.061358001083135605, 0.015987999737262726, -0.13824400305747986], [0.11637300252914429, -0.11643899977207184, -0.1413230001926422], [0.08092000335454941, 0.0004180000105407089, 0.12745800614356995], [0.01979699917137623, -0.09664399921894073, -0.1117279976606369], [-0.004302999936044216, -0.1305519938468933, 0.05812700092792511], [-0.1975329965353012, -0.04546400159597397, 0.03102700039744377], [-0.06180199980735779, 0.11845400184392929, 0.09593299776315689], [0.034035999327898026, -0.12936599552631378, 0.07778999954462051], [0.013656999915838242, 0.1255120038986206, -0.05945099890232086], [-0.04032000154256821, -0.1222660019993782, -0.025658000260591507], [0.10615299642086029, 0.03556299954652786, -0.10887999832630157], [0.01129399985074997, 0.011090000160038471, 0.14614400267601013], [0.0577550008893013, -0.019294999539852142, -0.12022499740123749], [0.019101999700069427, 0.15840700268745422, 0.018789999186992645], [-0.08319400250911713, 0.06965699791908264, -0.08584800362586975], [-0.021720999851822853, 0.07682999968528748, 0.12764300405979156], [-0.015838999301195145, 0.06601200252771378, 0.11201900243759155], [-0.044477999210357666, -0.1217069998383522, -0.030618999153375626], [-0.06878700107336044, 0.051107000559568405, -0.13487200438976288], [0.12257499992847443, -0.0018619999755173922, -0.03966499865055084], [0.03384000062942505, -0.06669700145721436, 0.1445239931344986], [-0.006949999835342169, -0.09610000252723694, -0.0777060016989708], [-0.022190000861883163, 0.035996999591588974, 0.12621000409126282], [-0.06418699771165848, -0.1195869967341423, -0.0445920005440712], [-0.042038001120090485, 0.09666399657726288, 0.10487200319766998], [0.020495999604463577, -0.13070300221443176, -0.03728200122714043], [-0.011793999932706356, 0.11483299732208252, 0.08472199738025665], [0.09723400324583054, 0.04604899883270264, -0.11040499806404114], [-0.14093400537967682, 0.022717999294400215, -0.04724400117993355], [-0.06984200328588486, 0.10556299984455109, 0.06804099678993225], [0.023381000384688377, -0.03473300114274025, 0.12376599758863449], [0.04215899854898453, -0.08892899751663208, -0.10295499861240387], [-0.06770499795675278, 0.08806300163269043, -0.1053759977221489], [-0.05809599906206131, 0.07487399876117706, 0.09354899823665619], [0.0825909972190857, -0.10056900233030319, 0.06295999884605408], [0.09737999737262726, -0.09083099663257599, -0.07841599732637405], [-0.010006999596953392, 0.14147800207138062, 0.0328110009431839], [0.09420700371265411, 0.012376000173389912, -0.09562499821186066], [-0.10236000269651413, -0.09637600183486938, -0.025655999779701233], [0.03968000039458275, 0.10139799863100052, 0.05322999879717827], [-0.11783300340175629, 0.005967000033706427, -0.05746399983763695], [0.07336299866437912, -0.1289770007133484, 0.024497000500559807], [-0.035771001130342484, -0.03811100125312805, -0.18905000388622284]], "hash": "2568774319412267305086857369663765283747719577862915992285462115831778146962446607922870972502868223690415239724133075856132282847534444523985357831069458", "id": "MD_2568774319412267305086857"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924631845578724589617764
4924631845578724589617764646440498127409795504256588655147391882788749558643598669186400482583487415713795954228589622760652128300990524349002777857865872
2025-04-16T18:54:22
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-13,049.672727
[ [ -2.0306452315062113, 1.8277411978341254, 1.3322740289428086 ], [ 0.004608097203144279, -1.9403696970895796, 1.9937429912149942 ], [ -0.30800449476300984, 1.1288492559761072, -0.5863211223102994 ], [ -1.3068377846831147, -1.6880240168571274, -0.41934931641041695 ], [ 2.96785553388265, 3.0450893721323684, 1.429622676904658 ], [ 1.640736996286064, 0.4503734977688793, 2.216725239916448 ], [ 2.338236414163134, 0.3052770504811147, 0.606055387869815 ], [ -2.484144178745906, 1.9022499993468671, -0.1373987659054928 ], [ 0.38260587271351826, 0.026323015913145335, 0.7854381131679246 ], [ 0.47626094128890667, 0.33945876501425576, -1.3349162461345836 ], [ 0.5365979197073415, -0.3191525681523808, -0.4753216946596955 ], [ 1.28019584192816, 0.18396462540310768, -0.7183470335772827 ], [ -0.049531524013566086, -0.2982428631358451, -0.8143952018018108 ], [ 0.6708916369173822, -0.5882356020296111, -0.5784315215841439 ], [ -0.954775547362296, 0.5850770551518087, 0.7419817246456386 ], [ 1.537057366835816, 1.681719797131193, -1.9542312763428955 ], [ -2.108908181167052, -0.9375406682244338, 2.9591001800037477 ], [ -1.5241048765437828, -2.5375507223337763, -1.9395733319156458 ], [ -0.4773963901576989, -0.5321574438593805, -0.6671405298786545 ], [ -1.2312126932906176, -0.29387580473661395, -1.5688652420791667 ], [ 0.6016625560686654, 0.5724202620609422, 0.5886608504899793 ], [ 0.07529885638473081, -2.2236514678790495, -1.2655753031461727 ], [ -0.036447318839726836, -0.6897431697968298, -0.19373453138201913 ] ]
[]
null
null
null
null
null
null
4.48604
2.069822
null
CO_1139739001986913270144513
1139739001986913270144513199205365422679929130291847464297925426898519319114987679893801069808871937514505469363713131337742236532065706827840527555388325
142483664135663264158459931220608313939691923396738167409591497955502526067068716681615624328380262277159421317471856855335638202936945911482078040441055
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.914479970932007, 0.07982295006513596, -0.49422428011894226 ], [ -1.459366798400879, 0.15453924238681793, -0.16672800481319427 ], [ -0.5263232588768005, 1.204642653465271, -0.674078106880188 ], [ 0.9608862400054932, 1.0277246236801147, -0.2959522008895874 ], [ 1.5294640064239502, 1.2832353115081787, 0.9597464203834534 ], [ 1.264190673828125, -0.4486142694950104, -0.6650108695030212 ], [ 2.6185591220855713, -0.70041823387146, -0.47069257497787476 ], [ 0.5558883547782898, -1.5007613897323608, 0.16607587039470673 ], [ -0.9203659296035767, -1.1354244947433472, 0.2796373665332794 ], [ -1.2754113674163818, -0.15515434741973877, 1.2803516387939453 ], [ -3.426703453063965, 1.0014225244522095, -0.09727787226438522 ], [ -3.5294110774993896, -0.6941881775856018, 0.05224958434700966 ], [ -3.128610372543335, 0.07719796895980835, -1.5457371473312378 ], [ -0.9816791415214539, 2.1984472274780273, -0.39708447456359863 ], [ -0.40788689255714417, 1.0723873376846313, -1.7882074117660522 ], [ 1.4859200716018677, 1.5433354377746582, -1.0086638927459717 ], [ 0.8573547005653381, 1.0142502784729004, 1.579525113105774 ], [ 1.9300916194915771, 2.253509759902954, 1.3186802864074707 ], [ 1.1120854616165161, -0.529406726360321, -1.7255173921585083 ], [ 2.9291956424713135, -0.3328127861022949, 0.419196218252182 ], [ 0.9399623870849609, -1.72101891040802, 1.1474946737289429 ], [ 0.660152792930603, -2.389343500137329, -0.35167431831359863 ], [ -1.654477596282959, -1.923423171043396, 0.3032000660896301 ] ]
[ false, false, false ]
C7H13NO2
C7H13NO2
A13B7C2D
[ "C", "H", "N", "O" ]
[ 0.30434782608695654, 0.5652173913043478, 0.043478260869565216, 0.08695652173913043 ]
[ 6, 6, 6, 6, 7, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
23
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_023__ix_2384" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5971/MD_8979176381552926374465971.json
null
{"cm5-atomic-charges": [-0.24070100486278534, 0.053259000182151794, -0.15186700224876404, 0.00010399999882793054, -0.6974030137062073, 0.008871999569237232, -0.4764440059661865, -0.18079300224781036, -0.016486000269651413, -0.283407986164093, 0.08659200370311737, 0.10491800308227539, 0.09478600323200226, 0.09783300012350082, 0.10195700079202652, 0.12204000353813171, 0.31590399146080017, 0.2897840142250061, 0.11548600345849991, 0.3241100013256073, 0.11404299736022949, 0.10825899988412857, 0.10920800268650055, 5.400000009103678e-05], "hirshfeld-atomic-charges": [-0.10318300127983093, 0.05640299990773201, -0.061694998294115067, 0.012303000316023827, -0.23622800409793854, 0.049001000821590424, -0.27845799922943115, -0.0736910030245781, 0.022363999858498573, -0.2148669958114624, 0.03699199855327606, 0.05502200126647949, 0.04040300101041794, 0.04429500177502632, 0.046778999269008636, 0.036956001073122025, 0.08973900228738785, 0.1427370011806488, 0.04238399863243103, 0.15978099405765533, 0.051065001636743546, 0.04125399887561798, 0.040695998817682266, 5.400000009103678e-05], "hirshfeld-atomic-dipoles": [[0.013678000308573246, -0.022714000195264816, -0.018453000113368034], [-0.021073000505566597, 0.06301700323820114, -0.022657999768853188], [0.002309999894350767, 0.004449999891221523, 0.012004000134766102], [-0.016259999945759773, 0.034356001764535904, 0.054802000522613525], [-0.1018029972910881, 0.07807599753141403, -0.024195000529289246], [0.033626001328229904, -0.014527999795973301, -0.003544999985024333], [-0.10450699925422668, 0.06680899858474731, 0.10044299811124802], [-0.002205000026151538, -0.017071999609470367, 0.011834999546408653], [0.033730000257492065, -0.060777001082897186, 0.020873000845313072], [0.01672700047492981, -0.029041999951004982, -0.09509100019931793], [-0.07200700044631958, 0.11094000190496445, 0.054395999759435654], [-0.10161799937486649, -0.09574300050735474, 0.07415000349283218], [-0.03387400135397911, 0.0016189999878406525, -0.15397599339485168], [-0.06076199933886528, 0.12746399641036987, 0.04335499927401543], [0.026333000510931015, -0.018852999433875084, -0.14143800735473633], [0.08146099746227264, 0.08533799648284912, -0.10686500370502472], [-0.10154200345277786, -0.02636599913239479, 0.13522100448608398], [0.07216999679803848, 0.16854499280452728, 0.07877200096845627], [-0.013756000436842442, -0.012306000106036663, -0.15020500123500824], [0.09840399771928787, 0.0193719994276762, 0.141402006149292], [0.049129001796245575, -0.05293099954724312, 0.14382599294185638], [0.015329999849200249, -0.14171700179576874, -0.07928700000047684], [-0.09164299815893173, -0.12105800211429596, 0.004069000016897917], [-0.2781519889831543, 0.14687900245189667, 0.07943599671125412]], "hash": "8979176381552926374465971923318699521023592330433672105985898372746651621497920631628835912624083928284812399965916293643252793839952891453458991451550139", "id": "MD_8979176381552926374465971"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4924006745278082885380302
49240067452780828853803029867570536565701264387030220570050162209510302349276763898619977735061298686510735642034076662200286586219068236783496307626719
2025-04-16T15:43:19
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-14,644.334964
[ [ -2.1451395527310426, -0.5138796669479148, 1.408878763033994 ], [ -2.752444633811684, 3.554075184510273, -1.0773870963496963 ], [ 2.1720124170575628, 3.1539422327335025, 0.30373457446560176 ], [ -2.9530645916055787, -3.662411259258974, -3.1785030429756187 ], [ 3.91271321262385, 2.690527241538334, 6.404419819412756 ], [ -1.261512786507862, 0.7306201400358504, 0.7554264691745127 ], [ 3.140856947332272, -3.2890723057057047, 0.7659155595057816 ], [ -1.9051120887461601, -0.2807999721170115, 0.21545712493340397 ], [ 0.7894976393820206, 0.15953316367956843, 2.3168793112729786 ], [ -2.3303445326049506, -2.0411046203359575, -2.7808781954673654 ], [ -4.808486169674518, -4.60426918771669, 6.54572881840481 ], [ 3.9339150161954635, 4.439584194693434, -5.018506804755826 ], [ 2.1737336849615083, 2.6520261886805074, -1.634379759886763 ], [ 1.191844011929265, -0.8594586645711637, 2.3952778944117625 ], [ -0.3079446862787149, -2.962291317436975, -1.9721253666220626 ], [ -0.7298835833462116, -2.470907851579253, -1.173279559774433 ], [ -3.01235933115744, -0.6459119138594208, 2.4825106975324682 ], [ 2.844687563250682, -4.1582475174576095, -1.2471268186286855 ], [ 0.08762541034049266, 3.112180907889416, -3.8696344792002773 ], [ -0.6211350327965003, 0.49024036353034617, -2.7603614524667095 ], [ -1.168457272644952, 2.290069093799499, -0.043918044763904124 ], [ 3.1725002985586555, 1.2154986729491568, 0.44171383746484855 ], [ 0.609590322717426, 1.4136936501306725, 0.9021740867952229 ], [ -0.03309212622722685, -0.4136366177997062, -0.18201676950844997 ] ]
[]
null
null
null
null
null
null
9.336348
3.95321
null
CO_5221846566981800483550677
5221846566981800483550677778740147226606013749114745601170559044152692166265572625649530645470945455523770408717339031239481883824469829337747630978371392
8878351801911997874585366598912692143448637384086041680114628187290977326050725449941984205710292441132412610293680450632566469931715568290429317563141715
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.8325138092041016, 2.1184239387512207, -0.6322858333587646 ], [ -0.6928368806838989, 1.0163532495498657, -0.5054613351821899 ], [ 0.45948898792266846, 1.3275495767593384, -0.0038208195473998785 ], [ 1.4628945589065552, 0.28152745962142944, 0.36639249324798584 ], [ 2.4308862686157227, 0.8494828343391418, 1.1833072900772095 ], [ 2.111173629760742, -0.42790645360946655, -0.7536787390708923 ], [ 1.0610854625701904, -1.2631819248199463, -1.2673269510269165 ], [ 0.00528067909181118, -1.3629590272903442, -0.19472044706344604 ], [ 0.6758819222450256, -0.8412962555885315, 0.8974506258964539 ], [ -1.083902359008789, -0.37663504481315613, -0.5719709396362305 ], [ -2.247346878051758, -0.572370171546936, 0.26097947359085083 ], [ -2.9790143966674805, -1.1897345781326294, 1.1577540636062622 ], [ -2.7630393505096436, 1.4440388679504395, -0.07689635455608368 ], [ -2.2277894020080566, 2.4237465858459473, -1.720543384552002 ], [ -1.6438761949539185, 3.143537998199463, 0.04272492229938507 ], [ 0.7321177124977112, 2.440039873123169, 0.2993488609790802 ], [ 3.477315902709961, 1.083271861076355, 0.5270965695381165 ], [ 1.7567178010940552, 2.1708896160125732, 1.7454733848571777 ], [ 2.546849250793457, -0.18961817026138306, 2.5004682540893555 ], [ 0.6225659251213074, -0.7395867109298706, -2.0392699241638184 ], [ 1.5600672960281372, -2.3138644695281982, -1.4999394416809082 ], [ -0.7493939399719238, -2.298750638961792, -0.08119054138660431 ], [ -1.4427292346954346, -0.8186813592910767, -1.5877128839492798 ], [ -3.6693804264068604, -1.162139892578125, 1.9831838607788086 ] ]
[ false, false, false ]
C10H12O2
C5H6O
A6B5C
[ "C", "H", "O" ]
[ 0.4166666666666667, 0.5, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 8, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
24
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_024__ix_2850" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5336/MD_1218969480797859078905336.json
null
{"cm5-atomic-charges": [-0.2006399929523468, -0.02811400033533573, -0.1103919968008995, 0.14951199293136597, -0.14264699816703796, -0.2744480073451996, -0.06933300197124481, 0.028161000460386276, -0.25978800654411316, -0.07285699993371964, -0.053240999579429626, -0.17688800394535065, 0.07751599699258804, 0.08642899990081787, 0.08578900247812271, 0.09615600109100342, 0.12259899824857712, 0.06232900172472, 0.07221599668264389, 0.11079300194978714, 0.11097099632024765, 0.1225769966840744, 0.11281900107860565, 0.15041500329971313, -6.500000017695129e-05], "hirshfeld-atomic-charges": [-0.0999160036444664, -0.014925000257790089, -0.0715320035815239, 0.12229099869728088, -0.08833800256252289, -0.19906100630760193, 0.003191000083461404, 0.04964499920606613, -0.1920430064201355, -0.026133999228477478, -0.04024599865078926, -0.12601199746131897, 0.03788699954748154, 0.04744499921798706, 0.05012800171971321, 0.049104999750852585, 0.08223500102758408, 0.043170999735593796, 0.05548100173473358, 0.03172599896788597, 0.05891599878668785, 0.0696370005607605, 0.058754000812768936, 0.09853199869394302, -6.500000017695129e-05], "hirshfeld-atomic-dipoles": [[0.05039399862289429, -0.00032500000088475645, -0.02115900069475174], [-0.10782899707555771, -0.03555599972605705, -0.07643000036478043], [0.09987399727106094, 0.02522199973464012, 0.03398299962282181], [-0.0315219983458519, -0.08276399970054626, -0.05043400079011917], [-0.000307999987853691, -0.010989000089466572, -0.09447000175714493], [-0.1141899973154068, -0.013558000326156616, 0.02602200023829937], [0.043501999229192734, 0.009034999646246433, -0.007703999988734722], [0.03606000170111656, -0.038284000009298325, 0.06520099937915802], [-0.01270500011742115, 0.04255999997258186, -0.12402799725532532], [0.003976000007241964, 0.022187000140547752, -0.014275000430643559], [0.13426199555397034, 0.11331500113010406, -0.16746200621128082], [-0.15321700274944305, -0.08542799949645996, 0.19637000560760498], [-0.08180899918079376, -0.051747001707553864, 0.04641000181436539], [-0.054983001202344894, 0.043411001563072205, -0.13859699666500092], [0.016735000535845757, 0.123989999294281, 0.0791739970445633], [0.018487999215722084, 0.13304199278354645, 0.02553199976682663], [0.13607299327850342, 0.03451399877667427, -0.09682700037956238], [-0.07355800271034241, 0.09864199906587601, 0.018259000033140182], [-0.0076049999333918095, -0.08887899667024612, 0.09474100172519684], [-0.058782998472452164, 0.06870999932289124, -0.12059500068426132], [0.05900700017809868, -0.13484400510787964, -0.021926000714302063], [-0.08613800257444382, -0.10670000314712524, -0.008344000205397606], [-0.045958999544382095, -0.06733699887990952, -0.11901599913835526], [-0.12612900137901306, 0.008562999777495861, 0.15636199712753296], [-0.35636401176452637, 0.006779999937862158, -0.31921300292015076]], "hash": "12189694807978590789053369651261756491732452894281618305986258867612122215750321114472516477829310958036395994335204352208097411618125814033297356175027187", "id": "MD_1218969480797859078905336"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921542498928610604782005
4921542498928610604782005040661465145327776152078846311503092535761963939334024802019206705795132205215595622728029128745059861333160411831357883718572931
2025-04-16T21:51:46
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-12,944.904993
[ [ 1.179465683086463, 0.3062329978692879, -0.8265910640823569 ], [ 0.06164910940603351, 0.5477629472814554, 0.9945918800230492 ], [ -0.1819606990544235, -0.16790355112597868, 0.015193806905340923 ], [ 1.065104055600517, 0.3673693572284493, 0.8613589524467444 ], [ 0.32130934826082125, -0.5438861917405521, 0.2643085681926072 ], [ -0.8014886829464348, 0.6122278768748322, -1.3408728670594208 ], [ 0.39638326392241574, 1.4008358397103877, 0.12561772361443024 ], [ 0.37974540523922307, -0.4932368699638342, 0.5691127008239644 ], [ -0.9952601131221546, 1.5278695672043674, -0.7614079258258794 ], [ 0.37689872412740943, -1.0497136092961228, 0.09761043045788566 ], [ 0.004115715857435111, 0.9815319371999098, 1.6974175982226756 ], [ 0.5659415333422727, -1.581985297497538, 0.19130700384054272 ], [ -1.1385117727803578, 0.3768059956341742, -1.1217387367856275 ], [ -0.08060590901922687, 0.003996027612844382, -0.2350848756372029 ], [ -0.7807022949148903, -0.07183374033976081, -0.7126283794607204 ], [ -0.5864376474843621, 0.5080720096970968, 0.02745407418028333 ], [ 0.2281489414671924, -1.3790538938411134, -0.6888511110480241 ], [ 0.6472696171380717, -0.5645565107644396, 0.599400072067007 ], [ -0.6125353837173891, -0.44949405962396305, 0.12541808745551783 ], [ 0.14141272616418107, -0.7869744816221176, 0.05879497124061658 ], [ -0.48300079993222655, -0.3127118533008479, -0.42687479497456 ], [ -0.2014031068133534, 0.3044032890736908, 0.17751559818596088 ], [ 0.49446238635516215, 0.464242223629217, 0.3089482523711213 ] ]
[]
null
null
null
null
null
null
1.976024
1.107052
null
CO_3948746454528569033423857
3948746454528569033423857692212841762884145240707938119684476147783465466607113799676193479285250809393575487094842248612569003456725359539438594623627002
4685774704743094134070218744306964670872556120252512680313274383601281545297481317963083775454179492246324022060794583273732764411835624909786463527017407
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.679948568344116, 0.22823505103588104, -0.7816104292869568 ], [ 2.7944729328155518, -0.2952289283275604, 0.3185633420944214 ], [ 1.4808748960494995, -0.41088131070137024, -0.15066027641296387 ], [ 0.4999791383743286, -0.488840252161026, 0.8833250403404236 ], [ -0.8517096638679504, -0.6015061140060425, 0.26235321164131165 ], [ -1.4179413318634033, -1.812074065208435, 0.11909593641757965 ], [ -2.6001789569854736, -2.0935943126678467, -0.5704466104507446 ], [ -1.4303771257400513, 0.6617612838745117, -0.17186564207077026 ], [ -1.0129352807998657, 1.744898796081543, 0.3458634316921234 ], [ -1.6697742938995361, 2.882718563079834, -0.20102065801620483 ], [ 3.6530027389526367, -0.40157708525657654, -1.7558269500732422 ], [ 3.391315460205078, 1.3140994310379028, -1.0196452140808105 ], [ 4.728315353393555, 0.17579665780067444, -0.3149455785751343 ], [ 2.8249905109405518, 0.4455762803554535, 1.1490082740783691 ], [ 3.2575795650482178, -1.1936324834823608, 0.8158301711082458 ], [ 0.7867137789726257, -1.3831325769424438, 1.4918439388275146 ], [ 0.5207798480987549, 0.4649176597595215, 1.5262510776519775 ], [ -0.9004954099655151, -2.711616277694702, 0.3544585704803467 ], [ -3.0242867469787598, -2.9494545459747314, -0.29232171177864075 ], [ -3.236071825027466, -1.293253779411316, -0.6495809555053711 ], [ -2.2102842330932617, 0.713100254535675, -0.9191598892211914 ], [ -1.6781010627746582, 3.5846641063690186, 0.5185575485229492 ], [ -2.626471996307373, 2.629319906234741, -0.4991288185119629 ] ]
[ false, false, false ]
C6H13N3O
C6H13N3O
A13B6C3D
[ "C", "H", "N", "O" ]
[ 0.2608695652173913, 0.5652173913043478, 0.13043478260869565, 0.043478260869565216 ]
[ 6, 6, 8, 6, 6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
23
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_023__ix_1704" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/2976/MD_6782380340872830731982976.json
null
{"cm5-atomic-charges": [-0.2346149981021881, -0.07045000046491623, -0.28931400179862976, -0.05106699839234352, -0.05878499895334244, 0.01756500080227852, -0.669579029083252, 0.06454899907112122, -0.28981199860572815, -0.5666869878768921, 0.09021300077438354, 0.09183099865913391, 0.08244200050830841, 0.085487000644207, 0.08205000311136246, 0.08968199789524078, 0.09835000336170197, 0.1300719976425171, 0.3294979929924011, 0.31419599056243896, 0.12024100124835968, 0.32981398701667786, 0.30422601103782654, -9.200000204145908e-05], "hirshfeld-atomic-charges": [-0.1068589985370636, 0.007602999918162823, -0.1945050060749054, 0.013891000300645828, -0.057392001152038574, 0.014353999868035316, -0.21434499323368073, 0.019943999126553535, -0.1372620016336441, -0.19226500391960144, 0.045058999210596085, 0.044996000826358795, 0.036570001393556595, 0.02404800057411194, 0.02611600048840046, 0.02751999907195568, 0.03451700136065483, 0.05908399820327759, 0.13373300433158875, 0.13077299296855927, 0.04418899863958359, 0.1263210028409958, 0.11382000148296356, -9.200000204145908e-05], "hirshfeld-atomic-dipoles": [[-0.010955000296235085, -0.002245000097900629, -0.004809000063687563], [-0.07023099809885025, -0.02937299944460392, -0.02730800025165081], [0.030578000470995903, 0.007259999867528677, 0.12330500036478043], [0.036056000739336014, 0.0034940000623464584, -0.04634999856352806], [0.02726699970662594, 0.08058000355958939, -0.0014949999749660492], [-0.05753999948501587, -0.11195199936628342, -0.008952000178396702], [-0.06700599938631058, 0.022110000252723694, 0.11723300069570541], [-0.03357100114226341, -0.04479699954390526, -0.06801500171422958], [-0.078575000166893, 0.05603000149130821, -0.0903410017490387], [-0.10006500035524368, -0.07256300002336502, 0.16029000282287598], [-0.004108000081032515, -0.08055900037288666, -0.12612299621105194], [-0.041951000690460205, 0.14367899298667908, -0.027761999517679214], [0.12391500174999237, -0.012110999785363674, 0.06930399686098099], [0.01881900057196617, 0.0849509984254837, 0.09518899768590927], [0.06762199848890305, -0.09255599975585938, 0.06071000173687935], [0.03234200179576874, -0.10568500310182571, 0.07226400077342987], [0.0014039999805390835, 0.08792100101709366, 0.08340200036764145], [0.06789500266313553, -0.14457400143146515, 0.02645299956202507], [-0.09403199702501297, -0.18761500716209412, 0.06026799976825714], [-0.13778099417686462, 0.140734001994133, -0.014644999988377094], [-0.09661400318145752, 0.005673000123351812, -0.09535100311040878], [-0.007890000008046627, 0.15018799901008606, 0.14842499792575836], [-0.1764560043811798, -0.026088999584317207, -0.04514700174331665], [-0.5708770155906677, -0.1275009959936142, 0.46054700016975403]], "hash": "678238034087283073198297645360120917219293956463378052732340635159714605387614091216761228192095094703966196957504839676474574173062888638530692084541140", "id": "MD_6782380340872830731982976"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921881085020858851542208
4921881085020858851542208313087521632391397730365623141129913322717458932244344539201190371859943118780028959411399468875156404038981311025784440677546964
2025-04-16T21:09:02
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-34,070.339391
[ [ 0.05339576032089234, 0.1773969442353385, -0.02266294416665413 ], [ -0.384999555241954, 0.4325003911443718, 2.084513212755964 ], [ 0.24457554441941792, -0.11126585417407535, -0.6189903410978093 ], [ 0.5749772775051749, 0.181248167128815, -2.5118730139900305 ], [ -1.0017560241087697, -1.107050584005293, 1.1912438996800685 ], [ -0.4535365049404257, 0.4251447078534389, -0.2955234777937829 ], [ 1.8619457713727048, -0.2955743150054336, 3.0618945425161184 ], [ 0.3489783243354946, -0.3601192511178439, -1.0499144238849165 ], [ 0.05613394985589811, -0.5715788377831625, 1.8596937285132198 ], [ -0.44935700696164654, -0.47550228587117244, -0.44252378626063915 ], [ 1.352130344358411, -0.2589576095415683, -0.5651803436667293 ], [ 0.13453709465873828, -0.7846674453681751, -2.4852689837319004 ], [ -1.2198312400996059, 3.5200366555433464, -0.24540059739175077 ], [ 1.9146715119427362, -2.01722461311168, 1.072981542574345 ], [ -1.5419899448651493, 0.6831931777485681, -0.9361699388606441 ], [ -1.2136507935250682, 1.3366469414775788, 0.8891556044298407 ], [ -0.013370752120403843, -0.3472685112768463, -1.245556085638601 ], [ -0.21216204491613597, -0.21188778753603443, 4.38734888369462 ], [ -1.5132649435614212, -0.5900863198224457, 0.15335977501302916 ], [ 0.16002849703964744, 1.2259110259539658, -3.0429950614789223 ], [ -0.7833459819761944, 0.31879921658605703, 1.1814112834916706 ], [ -0.08313808873693034, 0.884212382517709, 2.3572609861657874 ], [ 2.0397065209878296, 0.0239027268455362, -0.6124573792620248 ], [ -2.7342172379454635, -0.814809603638756, -1.2335794873436987 ], [ 1.247456170773557, 0.7982879660186889, -1.0996485237964535 ], [ 0.12280190976273153, -0.5391436830469017, 0.858582723702024 ], [ -0.6300179105283572, 0.21857740451828878, -0.6737391289916947 ], [ 0.48707608922989526, -0.2801694741166838, 0.18525947908809276 ], [ 1.744281397739618, -0.05757449802232877, 0.14431037120053586 ], [ -0.09308875698972087, 0.611804858561336, -0.6103627138124856 ], [ -0.3821420275067174, -0.09759533895263242, 0.4907006354336362 ], [ -0.037100973620785266, 0.3647139112109109, -0.5727565580722107 ], [ -0.46194780797916396, -0.2241187873011039, 0.40397237770014544 ], [ -0.8271732844714212, -0.33608386854728994, -1.541388717542517 ], [ -0.6841617203980527, 0.7868843127292695, -0.3295416313279242 ], [ -0.5692569000933025, -0.5048230911858217, -0.2483037164249732 ], [ 0.5092197750588413, -0.4760048291947183, 0.3135566481415137 ], [ -0.4011221739699771, -0.004347065876961787, 1.2858559546893318 ], [ 0.007018724412856194, 0.36762671110896417, -0.11929584011156635 ], [ 1.0299852232147242, 0.3181528541318443, 1.2391681340346536 ], [ 1.148297150403194, -1.5113947626686126, -0.20464002561390238 ], [ 0.07579998685954814, -0.19566905708060092, -1.7962182745388309 ], [ 0.5631382387241509, -1.243837757473714, -0.012158972198356837 ], [ -0.15706480924478733, -0.19875506082861757, -1.7556407522025343 ], [ -0.1436286558498861, 0.1256359069142106, 0.08912874474414395 ], [ -0.34808233748708484, 0.35502579840278836, 0.5015672288081496 ], [ -0.035519628426125154, -0.8487176183285134, 0.18874300651604592 ], [ 0.6987716152972417, 1.308525904494917, 0.3320819206706168 ] ]
[]
null
null
null
null
null
null
4.397583
1.609183
null
CO_1305161147296933954424673
13051611472969339544246738485828060485119219498728722760302562719818967059031600675915710939757065780893251661984326518213590013492886355955300698970473510
4496021044099807446967163531845602083214842166689523483272066351634133392454159330183845967409283049511299728014906465323035093727635149677252712248276588
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.4915120601654053, -3.8395678997039795, -1.8266946077346802 ], [ -2.7023634910583496, -2.710144281387329, -1.113053798675537 ], [ -3.5316214561462402, -1.8435629606246948, -1.3420668840408325 ], [ -1.9470584392547607, -2.710624933242798, 0.27792567014694214 ], [ -2.811546802520752, -3.1604835987091064, 1.3796935081481934 ], [ -3.3823909759521484, -1.8834450244903564, 1.9705876111984253 ], [ -2.3439114093780518, -0.7992326617240906, 1.6424989700317383 ], [ -1.490724802017212, -1.3838298320770264, 0.6305573582649231 ], [ -0.6124667525291443, -0.697632372379303, -0.17154820263385773 ], [ 0.06144591048359871, -1.2105352878570557, -1.0465283393859863 ], [ -0.41348594427108765, 0.777593195438385, 0.17878301441669464 ], [ -1.5005557537078857, 1.5029791593551636, -0.5881500244140625 ], [ -1.6361194849014282, 2.885723829269409, -0.23732635378837585 ], [ -0.8013973832130432, 3.7826969623565674, 0.3581174314022064 ], [ -1.1635372638702393, 5.069588661193848, 0.29027509689331055 ], [ -2.2825329303741455, 5.018913269042969, -0.4214537739753723 ], [ -2.6726150512695312, 3.730187177658081, -0.7009915113449097 ], [ 0.9791887998580933, 1.0897330045700073, -0.25336915254592896 ], [ 1.981150507926941, 0.6192877888679504, 0.6386941075325012 ], [ 1.7984250783920288, 0.24085679650306702, 1.8216701745986938 ], [ 3.352058172225952, 0.6117148995399475, -0.055299267172813416 ], [ 4.249983310699463, -0.12927450239658356, 0.8050760626792908 ], [ 3.4832844734191895, -0.16856740415096283, -1.3685990571975708 ], [ 5.046903133392334, -0.5778385400772095, -1.2947577238082886 ], [ 5.174821853637695, -0.8819624781608582, 0.18127107620239258 ], [ 6.045235633850098, -1.5764130353927612, 0.6490268111228943 ], [ -1.7045012712478638, -4.437638282775879, -1.5644423961639404 ], [ -3.0306596755981445, -3.942899465560913, -2.682865619659424 ], [ -1.2216455936431885, -3.4792098999023438, 0.13756220042705536 ], [ -2.283952236175537, -3.784346580505371, 2.145730972290039 ], [ -3.559629440307617, -3.8096063137054443, 0.9159150719642639 ], [ -3.6174755096435547, -1.996127724647522, 3.046543836593628 ], [ -4.249417304992676, -1.598721981048584, 1.3695244789123535 ], [ -1.7191625833511353, -0.5586837530136108, 2.599072217941284 ], [ -2.7582476139068604, 0.1292281150817871, 1.3271534442901611 ], [ -0.3688865602016449, 1.0351927280426025, 1.25053870677948 ], [ -2.504293203353882, 1.0393110513687134, -0.5743120312690735 ], [ -1.2003183364868164, 1.4308191537857056, -1.6996103525161743 ], [ 0.09461624920368195, 3.452505350112915, 0.8865168690681458 ], [ -3.3916969299316406, 3.4827847480773926, -1.4230902194976807 ], [ -2.985166072845459, 5.914128303527832, -0.5298720598220825 ], [ 1.2404537200927734, 1.1040250062942505, -1.193682312965393 ], [ 3.545403003692627, 1.7315558195114136, -0.17689132690429688 ], [ 4.216888904571533, -0.05016292259097099, 1.8537230491638184 ], [ 3.2858545780181885, 0.41825953125953674, -2.27036190032959 ], [ 2.9229462146759033, -1.1087957620620728, -1.445536494255066 ], [ 5.670235633850098, 0.279501736164093, -1.6336634159088135 ], [ 5.1289591789245605, -1.545604944229126, -1.873039960861206 ] ]
[ false, false, false ]
C16H22N6O4
C8H11N3O2
A11B8C3D2
[ "C", "H", "N", "O" ]
[ 0.3333333333333333, 0.4583333333333333, 0.125, 0.08333333333333333 ]
[ 7, 6, 8, 6, 6, 6, 6, 7, 6, 8, 6, 6, 6, 6, 7, 6, 7, 7, 6, 8, 6, 7, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
48
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_048__ix_509" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/0919/MD_1099404278512005465100919.json
null
{"cm5-atomic-charges": [-0.6203590035438538, 0.2839849889278412, -0.3729180097579956, 0.0252470001578331, -0.15773999691009521, -0.15734900534152985, -0.040125999599695206, -0.34020400047302246, 0.2930130064487457, -0.3578619956970215, 0.03830600157380104, -0.1367110013961792, 0.05534199997782707, 0.0002690000110305846, -0.4239499866962433, 0.15109799802303314, -0.4323199987411499, -0.504876971244812, 0.2866950035095215, -0.3445279896259308, 0.04233499988913536, -0.46860000491142273, -0.1589069962501526, -0.14742699265480042, 0.2735770046710968, -0.377267986536026, 0.33881598711013794, 0.34639498591423035, 0.11840000003576279, 0.10114599764347076, 0.10401099920272827, 0.10501500219106674, 0.10321000218391418, 0.09906599670648575, 0.11221099644899368, 0.13409900665283203, 0.11488299816846848, 0.10680899769067764, 0.11262500286102295, 0.3415369987487793, 0.13446199893951416, 0.3411099910736084, 0.11446599662303925, 0.337444007396698, 0.09574799984693527, 0.10926499962806702, 0.11237899959087372, 0.10823400318622589, 5.0999999075429514e-05], "hirshfeld-atomic-charges": [-0.17245499789714813, 0.18693900108337402, -0.32989200949668884, 0.02189899981021881, -0.06117499992251396, -0.057815998792648315, 0.0014939999673515558, -0.08618500083684921, 0.1897130012512207, -0.31478700041770935, 0.037112001329660416, -0.05353099852800369, 0.0014250000240281224, -0.03624099865555763, -0.24153700470924377, 0.05107700079679489, -0.10562700033187866, -0.1448110044002533, 0.199412003159523, -0.30150899291038513, 0.03126100078225136, -0.13289900124073029, -0.06311400234699249, -0.06159700080752373, 0.1745540052652359, -0.33541300892829895, 0.15382400155067444, 0.15764300525188446, 0.039048001170158386, 0.04825200140476227, 0.04395600035786629, 0.05234700068831444, 0.04324699938297272, 0.04377499967813492, 0.0415630005300045, 0.05480699986219406, 0.053704001009464264, 0.05076700076460838, 0.04502899944782257, 0.1664610058069229, 0.07230599969625473, 0.12528599798679352, 0.051440998911857605, 0.15669900178909302, 0.04049700126051903, 0.05025999993085861, 0.057739000767469406, 0.05510199815034866, 5.0999999075429514e-05], "hirshfeld-atomic-dipoles": [[0.029064999893307686, -0.030678000301122665, -0.05012400075793266], [0.03294200077652931, -0.008855000138282776, -0.02202400006353855], [0.04217800125479698, -0.05417399853467941, 0.026955999433994293], [0.02128699980676174, 0.034356001764535904, 0.0004769999941345304], [0.0023429999127984047, -0.01015899982303381, 0.025756999850273132], [-0.0005619999719783664, 0.003370000049471855, 0.03209700062870979], [-0.000783999974373728, -0.0031999999191612005, -0.022652000188827515], [-0.029159000143408775, 0.0033660000190138817, -0.0010989999864250422], [-0.02712400071322918, 0.01206899993121624, 0.005634999834001064], [-0.020999999716877937, 0.03655700013041496, 0.056515999138355255], [0.012618999928236008, 0.02067900076508522, -0.011800000444054604], [-0.0005419999943114817, -0.006264999974519014, 0.0186110008507967], [-0.0703440010547638, -0.07784699648618698, -0.05197799950838089], [0.0697219967842102, 0.051020000129938126, 0.05385100096464157], [-0.045187998563051224, -0.13157199323177338, -0.04213099926710129], [-0.06203199923038483, 0.0249170009046793, -0.04473299905657768], [-0.044064998626708984, -0.03796600177884102, -0.073853999376297], [-0.027890000492334366, -0.05065099895000458, -0.059053998440504074], [0.0026700000744313, 0.018139999359846115, -0.0020540000405162573], [0.012928999960422516, 0.013652999885380268, -0.05756799876689911], [0.01408699993044138, 0.011884000152349472, 0.01726599968969822], [-0.016582999378442764, 0.02200300060212612, 0.04981900006532669], [-0.01115300040692091, -0.001986999996006489, 0.00021800000104121864], [0.03051299974322319, 0.008973999880254269, -0.0044109998270869255], [-0.022780999541282654, -0.02350899949669838, 0.012903000228106976], [-0.04772999882698059, 0.04489399865269661, -0.03124300017952919], [0.16133399307727814, -0.13822099566459656, 0.03866799920797348], [-0.11389599740505219, -0.029896000400185585, -0.1878889948129654], [0.08866599947214127, -0.12160000205039978, -0.011477000080049038], [0.06715700030326843, -0.08748999983072281, 0.10614799708127975], [-0.10307999700307846, -0.09143400192260742, -0.05674999952316284], [-0.03230699896812439, -0.021611999720335007, 0.15476100146770477], [-0.12408600002527237, 0.04418100044131279, -0.07221700251102448], [0.06242699921131134, 0.02755199931561947, 0.1198669970035553], [-0.06923100352287292, 0.1245959997177124, -0.02505199983716011], [-0.007915000431239605, 0.05206799879670143, 0.12973900139331818], [-0.14143100380897522, -0.038419000804424286, -0.00761000020429492], [0.034961998462677, -0.0035119999665766954, -0.1391340047121048], [0.11760400235652924, -0.02440899983048439, 0.08563400059938431], [-0.1500920057296753, -0.04931199923157692, -0.14928799867630005], [-0.09540700167417526, 0.13058699667453766, -0.006827999837696552], [0.04535200074315071, 0.028457999229431152, -0.19290800392627716], [0.01698100008070469, 0.14292599260807037, -0.012354999780654907], [0.02921999990940094, 0.014361999928951263, 0.20684599876403809], [-0.02604999952018261, 0.078405000269413, -0.1329900026321411], [-0.05631000176072121, -0.14422999322414398, -0.026535000652074814], [0.09031300246715546, 0.12670500576496124, -0.04870900139212608], [0.00016799999866634607, -0.14059799909591675, -0.07726000249385834], [-0.362201988697052, -0.25187501311302185, -0.4799579977989197]], "hash": "10994042785120054651009199640654204136482647449199571820315557235673267229007484826237998332599033618465107909667943597628726499249864207938665867109986018", "id": "MD_1099404278512005465100919"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921454937199373994518514
4921454937199373994518514291765994382806183267839644375901884502171398945223569062013088482876945575996293977565884785796443852489527261271182316228356123
2025-04-16T18:11:35
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-44,142.528986
[ [ 0.7237020723833941, -0.32642492504655024, -0.586166836694881 ], [ 0.03443347403954227, 0.24527897835949172, 0.354080393527101 ], [ -0.008651838950867406, 0.1192442046087058, 0.015499460571875049 ], [ -0.31304733834961745, 0.5259022366794742, -0.6118998425440213 ], [ 0.2231681365117517, -0.863254171806707, 0.47779305218998036 ], [ -0.24802923096166885, 0.7425550751323711, 0.12384066402481732 ], [ 0.4534400004030549, 0.4771030751588729, -0.6431139918678543 ], [ -0.10711190151401198, -0.12550568407668963, -0.12831663215339487 ], [ -0.14552411596434048, -0.17147319263428532, 0.30023202743279126 ], [ 0.15101188652320396, -0.3284487073051688, 0.05144343462902385 ], [ -0.32052190367437555, 0.8977731960542402, -0.3727042740275565 ], [ -0.15320879660405162, 0.23095000593844212, -0.3141636028867948 ], [ -0.5493533967972947, 0.0839465613275471, 0.46341803230453926 ], [ 0.045651771712803574, -0.03768453716648832, 0.14988947641083955 ], [ -0.3675908767035434, -0.14763259311893936, -0.08191228724159888 ], [ -0.11751037945731624, 0.34915067920909193, 0.3369485826543353 ], [ -0.40024924886763025, 0.05117039369267067, -0.12023451653277052 ], [ 0.6570064890664414, -0.7922882120259406, -0.22522367302071836 ], [ 0.1382807383082182, -0.3985613571390308, 0.7927207084636428 ], [ 0.20007244406552563, -0.3812558228934508, -0.00979252660572444 ], [ -0.050374294615806864, 0.1701498158776587, -0.13267233707764123 ], [ 0.1594430201292985, -0.1423272384371754, -0.6162087904116896 ], [ -0.005036671084931311, -0.17836786908716354, 0.7765434764798334 ] ]
[]
null
null
null
null
null
null
1.053615
0.599286
null
CO_1220741317042596525102655
1220741317042596525102655262498217562103194666405180000588722793822502578863995242586039491012080073685546844829905408067815272724735316159917151832121457
7886488861028741836769359996536353951035712544203258942795394016847245183654138152945681875484935684087367868379277165530237992256774476870110634926910547
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -1.3168383836746216, -1.9673655033111572, -1.3488528728485107 ], [ -1.0443435907363892, -0.539849042892456, -0.8962809443473816 ], [ -2.56870436668396, 0.07314521819353104, -0.14876613020896912 ], [ 0.21517066657543182, -0.39473819732666016, 0.021760862320661545 ], [ 0.30689093470573425, -1.4892083406448364, 1.0571527481079102 ], [ -0.8910385370254517, -1.7468260526657104, 1.763561487197876 ], [ 1.388296127319336, -0.45620328187942505, -0.9586781859397888 ], [ 3.064993381500244, -0.4740076959133148, -0.23972760140895844 ], [ 0.280410498380661, 1.200805425643921, 0.9010396599769592 ], [ 0.048772647976875305, 2.2271173000335693, -0.4317227602005005 ], [ -0.15045808255672455, 3.450269937515259, -0.18163076043128967 ], [ -1.4084787368774414, -2.643160343170166, -0.48316726088523865 ], [ -0.4811209738254547, -2.3162732124328613, -2.0052998065948486 ], [ -2.2272586822509766, -1.998297095298767, -1.9572874307632446 ], [ -0.8441492915153503, 0.14091430604457855, -1.7301623821258545 ], [ 0.5511265993118286, -2.4300625324249268, 0.5140248537063599 ], [ 1.1654515266418457, -1.2999906539916992, 1.7376229763031006 ], [ -1.3785583972930908, -0.9040300250053406, 1.936811923980713 ], [ 1.3464845418930054, 0.41728609800338745, -1.657903790473938 ], [ 1.2565839290618896, -1.3093394041061401, -1.6189576387405396 ], [ 3.0663797855377197, -1.7485946416854858, 0.20404551923274994 ], [ -0.2625962495803833, 3.884488344192505, 0.837572455406189 ], [ -0.24775786697864532, 4.1021809577941895, -1.076526165008545 ] ]
[ false, false, false ]
C6H12ClNOS2
C6ClH12NOS2
A12B6C2DEF
[ "C", "Cl", "H", "N", "O", "S" ]
[ 0.2608695652173913, 0.043478260869565216, 0.5217391304347826, 0.043478260869565216, 0.043478260869565216, 0.08695652173913043 ]
[ 6, 6, 17, 6, 6, 8, 6, 16, 16, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
23
6
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_023__ix_1267" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5412/MD_1211866654801848532325412.json
null
{"cm5-atomic-charges": [-0.24559499323368073, -0.025431999936699867, -0.13030900061130524, -0.031153999269008636, -0.07083199918270111, -0.45768699049949646, -0.17384499311447144, -0.14869000017642975, 0.10154599696397781, -0.3683820068836212, 0.01793999969959259, 0.10273300111293793, 0.0906670019030571, 0.10115599632263184, 0.11340600252151489, 0.10694699734449387, 0.09636899828910828, 0.3270860016345978, 0.11373399943113327, 0.09952399879693985, 0.1316789984703064, 0.12143400311470032, 0.12772800028324127, 2.499999936844688e-05], "hirshfeld-atomic-charges": [-0.1025879979133606, 0.03440599888563156, -0.12392300367355347, -0.003229999914765358, 0.007081999909132719, -0.25093701481819153, -0.06426999717950821, -0.08590500056743622, 0.04105599969625473, -0.17845700681209564, 0.01634800061583519, 0.046289000660181046, 0.041053999215364456, 0.04892599955201149, 0.04883600026369095, 0.042681001126766205, 0.03364900127053261, 0.1606059968471527, 0.05451599881052971, 0.04002400115132332, 0.06519799679517746, 0.06220899894833565, 0.0664530023932457, 2.499999936844688e-05], "hirshfeld-atomic-dipoles": [[-0.004803000018000603, -0.009434999898076057, -0.01158200018107891], [-0.030054999515414238, -0.005177999846637249, 0.010393000207841396], [0.00177800003439188, -0.03251900151371956, 0.0034749999176710844], [-0.01687300018966198, 0.005286000203341246, -0.004302999936044216], [-0.07220499962568283, -0.026290999725461006, 0.052577000111341476], [0.04568300023674965, 0.11945900321006775, -0.04078799858689308], [0.00624299980700016, -0.011327000334858894, 0.006027999799698591], [-0.10565099865198135, -0.09130600094795227, -0.005787000060081482], [-0.019905999302864075, -0.0013749999925494194, -0.12097600102424622], [-0.0007060000207275152, -0.039333000779151917, 0.12181700021028519], [-0.009732999838888645, 0.11619199812412262, 0.022784000262618065], [-0.01889899931848049, -0.11409299820661545, 0.0911950021982193], [0.0988290011882782, -0.05078300088644028, -0.09321700036525726], [-0.1263210028409958, -0.014841999858617783, -0.09798400104045868], [0.021201999858021736, 0.07601399719715118, -0.13085700571537018], [0.03512300178408623, -0.12663300335407257, -0.05845699831843376], [0.09354899823665619, -0.0004239999980200082, 0.10069400072097778], [-0.08724100142717361, 0.11749999970197678, 0.07613199949264526], [0.002188999904319644, 0.10277800261974335, -0.11860299855470657], [-0.0175819993019104, -0.11187899857759476, -0.10186800360679626], [0.008721999824047089, -0.13318100571632385, 0.050728000700473785], [-0.01858000084757805, 0.0746539980173111, 0.12884600460529327], [-0.013213999569416046, 0.092180997133255, -0.12736499309539795], [-0.22845099866390228, -0.0645349994301796, -0.2471179962158203]], "hash": "12118666548018485323254124302236765160524144927467064688693654608788968836284049997478499846088188101958215464679711969146638422051735282021727218908929963", "id": "MD_1211866654801848532325412"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921714569126187636738727
4921714569126187636738727085390659910286902805228485496643865576016578327799592995604729219150821770017370422351060496916969521600516158841157568144416047
2025-04-16T17:11:10
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-12,579.28735
[ [ 0.5250867125165036, -1.9092179918781629, -1.3610514386980292 ], [ 1.3143265165090257, -1.6476063555034293, 0.05061719689116524 ], [ -0.9168647738333664, 0.8946659932396503, 1.0760666466608393 ], [ -2.525618422865377, -1.9002394205714341, 0.4990420436419993 ], [ 3.8998063389723807, 0.7766027274274103, 0.23744196348287516 ], [ 0.43959666780596446, -0.49297650031652657, -1.888101136628311 ], [ -2.9283363176074366, -1.6283271412761169, 0.17513181193426966 ], [ -1.9197945647890022, 1.918785524699728, -0.9248517407445478 ], [ -1.0078603415787217, -1.1556533912308449, 0.9408010415810061 ], [ 2.4723280496554767, 1.7327675549206587, -0.19327101562873347 ], [ -0.09234972306307364, 0.5643545304170537, -2.0102991961115775 ], [ -0.9871499812814505, -0.20802367794159862, 0.8554757236280589 ], [ 0.8182551805560178, 2.0593237038365646, 1.484638474201311 ], [ 0.7561807149836591, 0.011031146693836586, 0.9645962018538348 ], [ 0.7971411129897557, 0.8231285583229304, -0.5837128134880104 ], [ 0.1393076449150464, -0.008273617603925067, 0.3115211576118171 ], [ -0.12541968403793757, -0.3958626259981128, 1.325239841597539 ], [ -1.5996029509348875, 1.015452876604494, -0.4336731442881141 ], [ -0.1727981026168864, 0.793775719989574, -0.56942314740558 ], [ 0.04958395147199199, 0.1434391567222101, -0.49630342328316596 ], [ 0.4399284021531765, 0.37687259592939754, 1.1561210124817811 ], [ 0.6242535384009187, -1.7640194140006913, -0.616005999101805 ] ]
[]
null
null
null
null
null
null
3.983463
1.975196
null
CO_6026829920873358818316047
6026829920873358818316047074267421779789412426270195497629138304217279508053971783374025104840911053761188858217768802529760831919387785557257686175837971
8147984605790538311696984535063134391450504228737292568827965390982611440533143606376874504455679014529237546566582553567559178990347432812258834889282806
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.4420828819274902, -1.217787265777588, -0.04464522376656532 ], [ 1.6712698936462402, -0.13166160881519318, -0.5717453360557556 ], [ 0.4340170621871948, -0.17941270768642426, -0.012877480126917362 ], [ 0.31059667468070984, 0.507300853729248, 1.324167013168335 ], [ -0.3395731449127197, 1.1178687810897827, 0.09982355684041977 ], [ 0.5248149037361145, 2.350728988647461, -0.2619549334049225 ], [ -1.7193080186843872, 0.8650644421577454, -0.24453699588775635 ], [ -1.841692328453064, -0.6692926287651062, -0.5325976014137268 ], [ -1.5715030431747437, -1.4456771612167358, 0.6094691753387451 ], [ -0.5815976858139038, -1.2817538976669312, -0.3374742865562439 ], [ 2.4295382499694824, -1.353654384613037, 1.1141120195388794 ], [ 3.4823176860809326, -1.058049201965332, -0.46397849917411804 ], [ 2.057950258255005, -2.2363712787628174, -0.569032609462738 ], [ 1.157354712486267, 1.0888155698776245, 1.584954857826233 ], [ -0.3180013597011566, -0.0177847258746624, 2.0942413806915283 ], [ 0.19332446157932281, 3.2634851932525635, 0.23677007853984833 ], [ 0.531101405620575, 2.5857019424438477, -1.384198546409607 ], [ 1.6022419929504395, 2.050570487976074, -0.002867890289053321 ], [ -2.041260242462158, 1.3467801809310913, -1.1468452215194702 ], [ -2.412177801132202, 1.1058543920516968, 0.5870363116264343 ], [ -2.558877468109131, -1.0575896501541138, -1.3124864101409912 ], [ -0.2976890802383423, -2.0553486347198486, -0.978920578956604 ] ]
[ false, false, false ]
C8H12O2
C4H6O
A6B4C
[ "C", "H", "O" ]
[ 0.36363636363636365, 0.5454545454545454, 0.09090909090909091 ]
[ 6, 8, 6, 6, 6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
22
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_022__ix_1809" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/8620/MD_4944983357805164554898620.json
null
{"cm5-atomic-charges": [-0.11130700260400772, -0.25891900062561035, 0.06806399673223495, -0.20198599994182587, -0.03687199950218201, -0.23374399542808533, -0.15974700450897217, -0.0046339998953044415, -0.2529650032520294, -0.013361000455915928, 0.09997600317001343, 0.1023619994521141, 0.08021499961614609, 0.10868900269269943, 0.10148199647665024, 0.08729799836874008, 0.0785830020904541, 0.09767500311136246, 0.10430099815130234, 0.1024319976568222, 0.11651500314474106, 0.12573599815368652, -0.00020799999765586108], "hirshfeld-atomic-charges": [-0.013278000056743622, -0.16480199992656708, 0.055031999945640564, -0.10513000190258026, -0.016044000163674355, -0.10087600350379944, -0.06213099882006645, 0.02745000086724758, -0.17689800262451172, 0.02017899975180626, 0.050787001848220825, 0.04740799963474274, 0.033705998212099075, 0.04357299953699112, 0.045405998826026917, 0.0356610007584095, 0.03254999965429306, 0.042552001774311066, 0.04504400119185448, 0.04621899873018265, 0.059783998876810074, 0.05360100045800209, -0.00020799999765586108], "hirshfeld-atomic-dipoles": [[-0.031065000221133232, 0.06478500366210938, 0.0018050000071525574], [-0.028734000399708748, -0.047168001532554626, 0.07177700102329254], [0.09840399771928787, -0.06802099943161011, -0.09236899763345718], [0.011667000129818916, 0.017295999452471733, 0.07340999692678452], [-0.06441699713468552, 0.0792820006608963, -0.023984000086784363], [-0.0213639996945858, 0.005038999952375889, 0.015859000384807587], [-0.006041999906301498, 0.02027199976146221, -0.011594000272452831], [-0.09381400048732758, 0.0052559999749064445, -0.006717999931424856], [0.033796001225709915, 0.04430999979376793, -0.05196800082921982], [0.053442999720573425, -0.08149199932813644, 0.02527800016105175], [0.015406000427901745, -0.03132300078868866, 0.14112800359725952], [0.1439339965581894, 0.01858700066804886, -0.0604030005633831], [-0.028099000453948975, -0.11143899708986282, -0.05883000046014786], [0.12278100103139877, 0.08862999826669693, 0.0526450015604496], [-0.0729060024023056, -0.058416999876499176, 0.12031500041484833], [-0.05050799995660782, 0.1309099942445755, 0.06696999818086624], [0.003066000062972307, 0.0330439992249012, -0.1374090015888214], [0.13142399489879608, -0.012815999798476696, 0.03876899927854538], [-0.04778999835252762, 0.06363800168037415, -0.13253000378608704], [-0.09313599765300751, 0.03482799977064133, 0.11442600190639496], [-0.09208899736404419, -0.05015899986028671, -0.11283800005912781], [0.03229000046849251, -0.11494000256061554, -0.10957299917936325], [0.016246000304818153, 0.030100999400019646, -0.07583200186491013]], "hash": "4944983357805164554898620286408369308496232181909044020785983038348514440092045228367199648489235283763093734866343808430945362092769969484183199274881996", "id": "MD_4944983357805164554898620"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921806542828122189801095
4921806542828122189801095003079794216480155381492079458948280832781971891068448468260705659940264537076404206532844703196597599519421011142882517725610005
2025-04-16T18:03:02
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-16,188.97788
[ [ -3.2677697400436014, -1.1762953265672702, -2.7972649092016755 ], [ 0.9814284381109859, -0.1721392209290967, 0.723790517980932 ], [ 1.4539660478267526, 0.5757352740158788, 1.4852301727145814 ], [ -1.5360469075621688, 0.7821138258294066, 3.5067202458299254 ], [ 3.879007989243977, 3.081288102455778, -0.7437016747355234 ], [ -3.873033628514476, -5.560526971786376, -4.065032243982413 ], [ -0.4674655461366201, 0.3008698747807654, 1.4133700760936059 ], [ 1.6911486553654438, 1.156796037391815, -0.30837525668048216 ], [ -2.3842425194671626, -2.7142708043221693, -2.41011668347627 ], [ -0.9387010541900678, 2.436668001171971, 0.6640852793491513 ], [ 1.014892197406807, -0.16898275214269784, -0.9897237735123795 ], [ 0.10959178682182454, -1.8887085475399976, 1.7098169107201369 ], [ 3.0564010825484735, -2.129621582573694, -0.7791034823482809 ], [ -1.0150950394018479, -1.1412132916048658, 0.47785742233833167 ], [ 2.1361400991399666, 2.9826282295034963, 1.0746408732174357 ], [ 0.8834714669046385, -0.15735111702077118, 0.3327363674072406 ], [ -0.4643395898142429, 2.010433207664523, -2.0592237527085735 ], [ 0.9517089940429642, -0.9098760003880361, -0.7031185263468905 ], [ -1.2192815088956543, -0.6955161584008192, -0.3000052873866104 ], [ 0.5255624940775854, -1.3947531141169691, 0.737997415203317 ], [ -0.903401579907642, 1.9748615540933991, -0.33408378159918656 ], [ 1.601175914071844, 0.44947104856305636, 1.0819082122811432 ], [ -2.8363693181586944, -0.8696733454668625, -1.970212306087124 ], [ 0.9302908662247655, -1.98817796380682, 0.7392000219040505 ], [ -0.40059350244841935, 2.6965981068052063, 0.5382937943480397 ], [ 1.507497885120705, 0.5938886188689174, 1.7873581037569435 ], [ 0.48222232661842507, -0.7217179005743319, 0.6925669919032053 ], [ -1.8981663976835847, 2.64747202602723, 0.4943893490451037 ] ]
[]
null
null
null
null
null
null
7.902173
2.736435
null
CO_7990920839284466536812434
7990920839284466536812434468425911397044418708912693442949793835196446096048565216417261370999907410247237708225434615667721479862952432139598517104639010
7482515780706557591925599775602258683748933051350762380719670690989158556799219203309575243094337459418660608341527405724296111002682271622257223111904838
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.0248098373413086, -0.3129813075065613, -0.5103877782821655 ], [ -1.9078807830810547, -0.02510569617152214, 0.4345928728580475 ], [ -1.7282136678695679, 1.5287777185440063, 0.4162696301937103 ], [ -0.21098272502422333, 1.8927887678146362, 0.6868782639503479 ], [ 0.5964961051940918, 1.500612735748291, -0.3735126554965973 ], [ 0.382651686668396, 0.3367910385131836, -0.952954113483429 ], [ 1.7003227472305298, 0.4176237881183624, -0.2895027697086334 ], [ 3.070782423019409, 0.473736971616745, -0.9103718996047974 ], [ 1.6025911569595337, -0.3725893497467041, 0.9822045564651489 ], [ 1.4345247745513916, -1.8646708726882935, 0.7131978273391724 ], [ 0.2840467393398285, -1.0210251808166504, 1.0276445150375366 ], [ -0.5840922594070435, -0.6135668158531189, -0.17794892191886902 ], [ -1.0775110721588135, -1.7733731269836426, -0.8451651334762573 ], [ -2.6191353797912598, 0.18667106330394745, -1.4509077072143555 ], [ -3.5046465396881104, -1.4369479417800903, -0.7902476191520691 ], [ -3.9709763526916504, 0.26030072569847107, -0.3063833713531494 ], [ -1.9762647151947021, -0.5990802645683289, 1.487302541732788 ], [ -2.4346203804016113, 2.127655506134033, 1.0826622247695923 ], [ -1.7299258708953857, 1.998995304107666, -0.5779166221618652 ], [ -0.2130405604839325, 3.0319483280181885, 0.7392770648002625 ], [ 0.17957143485546112, 1.2878721952438354, 1.5875329971313477 ], [ 0.008867362514138222, 0.23532916605472565, -2.046238660812378 ], [ 4.00416374206543, 0.784293532371521, -0.13536712527275085 ], [ 2.9511709213256836, 1.3544291257858276, -1.6707885265350342 ], [ 3.30881929397583, -0.6177838444709778, -1.3323653936386108 ], [ 2.087974786758423, -0.1803903728723526, 1.8703346252441406 ], [ -0.2992022633552551, -1.1498723030090332, 1.9253793954849243 ], [ -0.33083048462867737, -2.510057210922241, -0.9504934549331665 ] ]
[ false, false, false ]
C10H15NO2
C10H15NO2
A15B10C2D
[ "C", "H", "N", "O" ]
[ 0.35714285714285715, 0.5357142857142857, 0.03571428571428571, 0.07142857142857142 ]
[ 6, 6, 6, 6, 7, 6, 6, 6, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
28
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_028__ix_3327" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7455/MD_5099387823415949863007455.json
null
{"cm5-atomic-charges": [-0.23527200520038605, -0.07701600342988968, -0.15723499655723572, -0.04032000154256821, -0.4374150037765503, 0.027195999398827553, 0.07089799642562866, -0.2026980072259903, -0.01842300035059452, -0.2677820026874542, -0.02263999916613102, 0.07531099766492844, -0.41050899028778076, 0.0832739993929863, 0.083856001496315, 0.07282999902963638, 0.09526100009679794, 0.0958700031042099, 0.10544099658727646, 0.10429900139570236, 0.09752199798822403, 0.10502000153064728, 0.0828159973025322, 0.09762900322675705, 0.10133600234985352, 0.1333709955215454, 0.11413200199604034, 0.3233279883861542, 7.999999797903001e-05], "hirshfeld-atomic-charges": [-0.11472799628973007, -0.026884999126195908, -0.06232500076293945, -0.014568000100553036, -0.17728400230407715, -0.00906199961900711, 0.04012199863791466, -0.09649399667978287, 0.02300800010561943, -0.20635700225830078, 0.012765999883413315, 0.06546899676322937, -0.23537099361419678, 0.029425999149680138, 0.045722998678684235, 0.02463800087571144, 0.04625299945473671, 0.04769499972462654, 0.042176999151706696, 0.04433299973607063, 0.02991200052201748, 0.0447239987552166, 0.04745100066065788, 0.050606001168489456, 0.05889200046658516, 0.06128700077533722, 0.04807699844241142, 0.18059800565242767, 7.999999797903001e-05], "hirshfeld-atomic-dipoles": [[-0.002125999890267849, -0.008987000212073326, 0.03726400062441826], [-0.008143000304698944, 0.012120000086724758, 0.03251300007104874], [-0.019492000341415405, -0.011134999804198742, 0.006577000021934509], [0.012896999716758728, 0.009961999952793121, -0.033410001546144485], [-0.058584000915288925, -0.06089799851179123, 0.10829000174999237], [-0.029829999431967735, -0.00697400001809001, -0.05933099985122681], [0.04534300044178963, 0.05120199918746948, 0.006936000194400549], [-0.007985999807715416, -0.01355000026524067, 0.00916100014001131], [0.09853599965572357, 0.02194499969482422, 0.03632799908518791], [-0.04751100018620491, 0.08819500356912613, 0.01459600031375885], [-0.02625799924135208, -0.06888899952173233, 0.036205001175403595], [-0.030820999294519424, -0.031115999445319176, -0.07275000214576721], [0.09980300068855286, 0.018989000469446182, 0.04846800118684769], [0.04570300132036209, 0.07068400084972382, -0.11008600145578384], [-0.08586300164461136, -0.11457700282335281, -0.03452400118112564], [-0.12534199655056, 0.06787600368261337, 0.01898300088942051], [-0.013543999753892422, -0.07363300025463104, 0.1120000034570694], [-0.09446000307798386, 0.08387000113725662, 0.08771300315856934], [0.010478000156581402, 0.07990799844264984, -0.12596799433231354], [-0.010526999831199646, 0.14616699516773224, -0.007997999899089336], [0.04155600070953369, -0.06192599982023239, 0.0913809984922409], [-0.05518700182437897, -0.006694000214338303, -0.12407399713993073], [0.1065329983830452, 0.03435099869966507, 0.08197499811649323], [-0.022523999214172363, 0.11930699646472931, -0.09134600311517715], [0.02973400056362152, -0.14387300610542297, -0.04932200163602829], [0.08144800364971161, 0.03335599973797798, 0.1553950011730194], [-0.07368899881839752, -0.023262999951839447, 0.12945899367332458], [0.11000800132751465, -0.1561949998140335, -0.04239000007510185], [-0.029848000034689903, 0.05622199922800064, 0.2620460093021393]], "hash": "5099387823415949863007455288412650115279097098874106641928088110353007769170097362295139956054440255328482972430137880835197312916906721471328606836816252", "id": "MD_5099387823415949863007455"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921710620475822063387775
4921710620475822063387775831093733540254814075758895001899412523787826423128304981517525940478964692788176576913989841895260573817006061596621851792779893
2025-04-16T18:06:19
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-31,386.355354
[ [ 3.090557606558992, -1.2359086730108926, 1.0913580541700534 ], [ -1.1657798799547867, 1.5923844723617397, -0.012471599033643834 ], [ 0.521125819616338, -1.0572993525109664, -1.1415419341575508 ], [ 0.6166735226087237, 0.9804451460810525, 0.23655041158563134 ], [ 0.1568026909595914, -0.3907660561459521, -0.2435153883501342 ], [ 0.715512060736547, -1.5995895700536553, 0.08353265367087472 ], [ -0.781741036505687, -0.19818942715691393, -0.01665081824406399 ], [ 0.039180420852180826, 0.6931940686554907, 0.6955198584172205 ], [ -0.1295947217229727, -0.41973021535912575, 0.11620140995633442 ], [ -0.07246954127455407, 0.8430768672970033, -0.017164808493351405 ], [ -1.7010493924037504, 0.4522328827234211, -1.5673082954515636 ], [ -0.08963538089405156, -0.9253587950469939, 0.15280056568487163 ], [ 0.10633925699317147, 0.13272605067190524, 0.1464068739869867 ], [ -0.4290107181412315, 0.04650362762929, 0.09586928130142777 ], [ -0.4178749612448128, 0.3403576409165679, 1.0425980215900248 ], [ -0.45903559096040686, 0.7459212790950516, -0.6621843832516964 ] ]
[]
null
null
null
null
null
null
3.502867
1.241714
null
CO_1018024010238332492146328
10180240102383324921463280869768722514214148196503419642539696091510402848285404682233303540034929200243509506355675785557847804066141274640447559352150820
7720571751127249087517932427797409953222550032659626052105247206811800998975805321199690117159586794469100861430754525590437938338107409556526597777566994
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.4784348011016846, -0.8205574750900269, 0.11894768476486206 ], [ 2.2934882640838623, -0.014833950437605381, 0.49324554204940796 ], [ 1.234765648841858, -0.07895252853631973, -0.6364865303039551 ], [ -0.08771704137325287, 0.5051641464233398, -0.2375764399766922 ], [ -0.512296736240387, 2.059816837310791, -0.4288140535354614 ], [ -0.9258185029029846, -0.39994943141937256, 0.6220527291297913 ], [ -1.7288442850112915, 0.2912558615207672, 1.427056908607483 ], [ -1.7987662553787231, -1.5460139513015747, -0.5359035134315491 ], [ 4.006854057312012, -0.3316726088523865, -0.7205196022987366 ], [ 3.2530598640441895, -1.8866897821426392, -0.14101694524288177 ], [ 4.286124229431152, -0.9205344915390015, 0.9823561906814575 ], [ 2.550550699234009, 1.0703072547912598, 0.6396259069442749 ], [ 1.826235055923462, -0.39476504921913147, 1.4092347621917725 ], [ 1.1314762830734253, -1.159481406211853, -0.8369540572166443 ], [ 1.6350932121276855, 0.28625723719596863, -1.6217739582061768 ], [ -0.31293928623199463, -1.1047810316085815, 1.255821704864502 ] ]
[ false, false, false ]
C5H8ClFS
C5ClFH8S
A8B5CDE
[ "C", "Cl", "F", "H", "S" ]
[ 0.3125, 0.0625, 0.0625, 0.5, 0.0625 ]
[ 6, 6, 6, 6, 16, 6, 9, 17, 1, 1, 1, 1, 1, 1, 1, 1 ]
16
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_016__ix_8769" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/3448/MD_1118100096637017044713448.json
null
{"cm5-atomic-charges": [-0.23792199790477753, -0.16607199609279633, -0.16503599286079407, 0.011362000368535519, -0.0925929993391037, 0.05999999865889549, -0.061117999255657196, -0.1246739998459816, 0.0912109985947609, 0.08918599784374237, 0.08444000035524368, 0.09682899713516235, 0.09156999737024307, 0.09301500022411346, 0.10714200139045715, 0.12256799638271332, -9.100000170292333e-05], "hirshfeld-atomic-charges": [-0.10109099745750427, -0.05828399956226349, -0.06446400284767151, 0.04191200062632561, -0.10900600254535675, 0.12306900322437286, -0.07793600112199783, -0.11842600256204605, 0.04081699997186661, 0.04094599932432175, 0.04393799975514412, 0.04520700126886368, 0.035735998302698135, 0.03606100007891655, 0.055597998201847076, 0.06583300232887268, -9.100000170292333e-05], "hirshfeld-atomic-dipoles": [[-0.017249999567866325, 0.004869000054895878, -0.0021840000990778208], [0.013061000034213066, -0.0035280000884085894, -6.800000119255856e-05], [0.013964000158011913, 0.016150999814271927, 0.00228599994443357], [0.020704999566078186, -0.10374899953603745, -0.0042050001211464405], [-0.025150999426841736, 0.08288200199604034, 0.011555000208318233], [-0.07074200361967087, -0.006370999850332737, 0.035815998911857605], [0.022929999977350235, -0.028582999482750893, -0.010439000092446804], [0.009968999773263931, -0.0193099994212389, -0.024015000090003014], [0.07280600070953369, 0.07368399947881699, -0.11440999805927277], [-0.024582000449299812, -0.14485999941825867, -0.030148999765515327], [0.09702300280332565, -0.015675999224185944, 0.10112699866294861], [0.04777099937200546, 0.13824200630187988, 0.017962999641895294], [-0.05003900080919266, -0.05455400049686432, 0.12340699881315231], [0.0052109998650848866, -0.13370299339294434, -0.02970300056040287], [0.06369099766016006, 0.03253500163555145, -0.14279000461101532], [0.0758029967546463, -0.0973609983921051, 0.09650100022554398], [0.25516900420188904, -0.259333997964859, 0.030691999942064285]], "hash": "11181000966370170447134483794216648067335848749153939289057194763060800948538738159038789249550804762311982553907566487495467474000172901616586610522497035", "id": "MD_1118100096637017044713448"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921355710049217621200469
4921355710049217621200469097498995762380354915479742124750956612657071252376952026671310621954547502713909083871390832796632803847836899046943174416119665
2025-04-16T18:09:37
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-16,519.953857
[ [ 0.6233184986396706, 0.4662423105773204, 4.359471236831945 ], [ -1.8688405745384733, 0.1299210581010514, -2.8865161979821785 ], [ 1.019550872852132, 0.9899774020339149, 0.8219024337097283 ], [ -0.2655547134425012, -5.300488197178287, -0.8295744430603939 ], [ 1.0346511973225396, -0.16449378327155958, 0.5515627627552742 ], [ -0.8810923056734489, 0.5462511611280108, 1.8329256810896841 ], [ -0.7680554867997915, 0.6502925305379307, 0.06804695728672538 ], [ 0.37249527378603947, -3.664103737994208, -0.8631194506615749 ], [ 1.6444849608451084, 0.40453399457322164, 0.6843391184446902 ], [ -1.3423726408308503, 0.7672356543985455, -1.7068548701928528 ], [ -2.4789949723590503, -3.235126877537306, 1.2744146930140252 ], [ 0.5890734783464581, 6.989438434579487, 1.3523750522924582 ], [ 2.367610084095681, 1.5343451027581974, -1.0976424053147644 ], [ 0.3775815292089171, -1.2781454246199677, -1.9332575559741019 ], [ -0.9312370567203736, 0.9500055673139949, -1.370484453115087 ], [ 0.1866924751662523, 0.006522138575050604, -1.409451708039477 ], [ -0.5065692961866087, -1.0286811955164703, 2.3380829395102145 ], [ -0.04021594393556001, 0.3478736160139268, -1.9766592552128672 ], [ 0.7927346468815929, 1.7563769034109236, -1.3061937790886644 ], [ 0.12656164594929925, 1.2558779149544688, 2.2676009722858312 ], [ 0.20915868331527432, 1.2737830545976834, 0.09398057498403466 ], [ -0.2865873553053567, -0.1472972474543493, -0.9198764858137091 ], [ 1.6313656150189237, 0.128491153817419, 2.5739288781100704 ], [ -1.155586689565309, 2.7865835193878516, -2.2346501467705737 ], [ -0.16514583513455375, -4.127619085798617, -1.2980847623213965 ], [ 0.5625112633421779, -0.6499496961415147, 0.9174763409278601 ], [ -0.8475374651519685, -1.3878465519949663, 0.6962577836060763 ] ]
[]
null
null
null
null
null
null
7.143401
2.710323
null
CO_1142671177481776825515493
11426711774817768255154937216875523178566286028260897583673911539428845827783376952209797869900723436963491418965915786269638668735662189046968203745628958
1306396027322280744415530900797429800640012648717162714798910304483317690639457262681349303799551001381595993152590267524237149447472281243520719487185908
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.8622037172317505, 0.4128035604953766, 1.8002300262451172 ], [ 1.644067406654358, 0.026602793484926224, 0.37512341141700745 ], [ 2.4777300357818604, -1.166725516319275, -0.23170284926891327 ], [ 1.1371113061904907, -1.8021619319915771, -0.5295329689979553 ], [ 0.38454362750053406, -0.8480347990989685, 0.22159825265407562 ], [ -0.7197315692901611, -0.3944411277770996, -0.570595920085907 ], [ -1.7862646579742432, -1.4171271324157715, -0.39383015036582947 ], [ -2.9205946922302246, -0.6800594925880432, 0.47178083658218384 ], [ -2.5405778884887695, 0.6623129844665527, 0.5037436485290527 ], [ -1.1970107555389404, 0.8088175654411316, 0.09249210357666016 ], [ -0.6500191688537598, 1.9689717292785645, -0.08213473111391068 ], [ 0.41524821519851685, 1.9215922355651855, -0.9514167904853821 ], [ 1.5009626150131226, 0.9949317574501038, -0.8335118889808655 ], [ 1.0920064449310303, 1.0078152418136597, 2.4436779022216797 ], [ 2.1145620346069336, -0.5062140226364136, 2.466872453689575 ], [ 2.7385029792785645, 1.0182280540466309, 2.1164114475250244 ], [ 3.062687397003174, -0.8312793970108032, -1.1956790685653687 ], [ 3.0111639499664307, -1.643075704574585, 0.6673547029495239 ], [ 0.9478232860565186, -2.8571527004241943, 0.00016737656551413238 ], [ 0.9151936769485474, -2.050006866455078, -1.674657940864563 ], [ -1.4801303148269653, -2.429084539413452, -0.014344840310513973 ], [ -2.188955783843994, -1.6025702953338623, -1.3671071529388428 ], [ -3.88490629196167, -0.7672873735427856, -0.23544465005397797 ], [ -2.844871759414673, -1.385829210281372, 1.5066360235214233 ], [ 0.7317944765090942, 3.028263568878174, -0.7386021018028259 ], [ 1.3749850988388062, 0.4475875198841095, -1.793092131614685 ], [ 2.415250778198242, 1.6729950904846191, -1.040587306022644 ] ]
[ false, false, false ]
C8H14N4O
C8H14N4O
A14B8C4D
[ "C", "H", "N", "O" ]
[ 0.2962962962962963, 0.5185185185185185, 0.14814814814814814, 0.037037037037037035 ]
[ 6, 6, 6, 6, 7, 7, 6, 6, 8, 6, 7, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
27
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_027__ix_3476" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/2218/MD_9257907972237463867712218.json
null
{"cm5-atomic-charges": [-0.23003000020980835, 0.09350799769163132, -0.14343400299549103, -0.04025899991393089, -0.31122899055480957, -0.26142099499702454, -0.059457000344991684, -0.023576999083161354, -0.21833600103855133, 0.34814101457595825, -0.30519700050354004, -0.37274599075317383, -0.03694299980998039, 0.09511800110340118, 0.08604300022125244, 0.08513999730348587, 0.10191400349140167, 0.09862799942493439, 0.07702299952507019, 0.09614100307226181, 0.11678499728441238, 0.10414999723434448, 0.10852400213479996, 0.09299200028181076, 0.2807460129261017, 0.1144929975271225, 0.10328400135040283, 9.999999974752427e-07], "hirshfeld-atomic-charges": [-0.10878799855709076, 0.059898000210523605, -0.06625200062990189, -0.025248000398278236, -0.13409100472927094, -0.09777499735355377, -0.018876999616622925, 0.021407999098300934, -0.15915100276470184, 0.1726440042257309, -0.18654300272464752, -0.14316900074481964, -0.017754999920725822, 0.05023299902677536, 0.040164001286029816, 0.03617800027132034, 0.054708998650312424, 0.04754899814724922, 0.02321000024676323, 0.044224999845027924, 0.05500100180506706, 0.03417700156569481, 0.057728998363018036, 0.05015299841761589, 0.13072000443935394, 0.03665899857878685, 0.042994000017642975, 9.999999974752427e-07], "hirshfeld-atomic-dipoles": [[-0.00443999981507659, 0.004918000195175409, -0.041717998683452606], [0.006535000167787075, 0.036639999598264694, 0.038805000483989716], [0.0382860004901886, -0.019401000812649727, -0.013054000213742256], [-0.017626000568270683, 0.011611999943852425, -0.02269900031387806], [0.004036999773234129, 0.09782599657773972, -0.14918899536132812], [-0.0030590000096708536, -0.022626999765634537, 0.122250996530056], [0.03164299950003624, -0.006818000227212906, 0.004970000125467777], [0.008427999913692474, 0.08252900093793869, 0.011398999951779842], [0.06439100205898285, -0.07881999760866165, -0.03923799842596054], [-0.07544799894094467, -0.08545500040054321, 0.05565999820828438], [0.11021099984645844, -0.10452699661254883, -0.09192299842834473], [0.033626001328229904, -0.04836500063538551, 0.1586270034313202], [-0.030548999086022377, 0.012267000041902065, 0.04168900102376938], [-0.07269000262022018, 0.08295699954032898, 0.10959500074386597], [0.04357599839568138, -0.10130099952220917, 0.09248899668455124], [0.11271300166845322, 0.08031699806451797, 0.06691200286149979], [0.07024899870157242, 0.03803100064396858, -0.1274310052394867], [0.06129800155758858, -0.06248600035905838, 0.12029100209474564], [-0.019321000203490257, -0.10854700207710266, 0.0595179982483387], [-0.009808000177145004, -0.047579001635313034, -0.1303129941225052], [0.016795000061392784, -0.1455409973859787, 0.040137000381946564], [-0.0647369995713234, -0.032329000532627106, -0.13842099905014038], [-0.10994400084018707, -0.016544999554753304, -0.10614799708127975], [0.023361999541521072, -0.0962970033288002, 0.09574999660253525], [0.04847000166773796, 0.16993999481201172, 0.03604299947619438], [-0.007517999969422817, -0.0468440018594265, -0.13489100337028503], [0.10151500254869461, 0.09301300346851349, -0.033528998494148254], [0.3599959909915924, -0.3134320080280304, 0.02558100037276745]], "hash": "9257907972237463867712218250926001920269482516751335669561669107475646036481499018701743244612605510426033172438475417021147228870785047826058408378794035", "id": "MD_9257907972237463867712218"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921717195277055924432978
4921717195277055924432978861869616982226393641659533635856457707076262766599599648865279784771543903749876798303326905363178079264569487355474309593288411
2025-04-16T18:13:40
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-10,335.232689
[ [ -1.0334609071147582, -1.0289568213957887, 2.1502465890679545 ], [ -0.36115449543286404, -1.0915266329995152, 1.7850590250725218 ], [ 0.38825579775829744, -0.39198270263494817, -2.3529265943497157 ], [ 2.711855758000403, 3.4469956961536394, -1.1181571209091727 ], [ -1.540700007640314, -0.1759106907293206, 0.6563729246141647 ], [ -1.2863258060871403, -0.06679436868635166, 2.858434188569777 ], [ 3.3642838062237557, 2.0144509186247688, -4.290678099011551 ], [ 0.8505569319612071, -0.3616829135286409, -2.0965586414929613 ], [ 0.6227374440091986, 0.3565629271343241, -0.21665633572867335 ], [ 0.07949438354415257, 2.416578027186369, -2.044028545625793 ], [ -0.5512269735955675, -0.6779805642313285, -0.14807741872088287 ], [ -0.836992266352806, -1.939021877416384, 1.3889043512044874 ], [ -0.3322670482035721, 0.3532282493387888, -0.6398382609089589 ], [ 0.938250868632858, -0.21020365918028147, -1.3001364974436493 ], [ -3.3379999034120718, -2.1456380919272497, 3.654260680663637 ], [ 0.32469243038051043, -0.4981177491338618, 1.7137798817117058 ] ]
[]
null
null
null
null
null
null
5.812602
2.596581
null
CO_8256180283608632715349960
8256180283608632715349960423168996096849696069758264134153918058604498182023496284186947998275789661818500463205320392898463431581607784691094239980876658
11519271730190023117737388476861865842151884518156983887387840523892711688305353264831380040191998081378416924465886851004617160153806450271273170592718340
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.1739745140075684, -0.8159254193305969, -0.07125446200370789 ], [ 1.1169545650482178, 0.17048552632331848, 0.2572108209133148 ], [ 0.7971231937408447, 1.1826326847076416, -0.5452461838722229 ], [ -0.4699690341949463, 1.4840577840805054, -0.48309844732284546 ], [ -1.1168590784072876, 0.7588063478469849, 0.5907597541809082 ], [ -1.2928131818771362, -0.703223466873169, 0.28302523493766785 ], [ -1.3741658926010132, -1.3125238418579102, -0.9273901581764221 ], [ -0.07100533694028854, -0.21856923401355743, 1.0188466310501099 ], [ 1.820305347442627, -1.4535398483276367, -0.9016972184181213 ], [ 2.2346484661102295, -1.6237577199935913, 0.846449077129364 ], [ 3.1326143741607666, -0.27248477935791016, -0.21776580810546875 ], [ -0.6168229579925537, 2.4746267795562744, -1.0717525482177734 ], [ -1.7007430791854858, 1.191943645477295, 1.4055601358413696 ], [ -2.067673683166504, -1.0827417373657227, 1.0210633277893066 ], [ -0.6382462978363037, -0.7663478851318359, -1.6940656900405884 ], [ 0.09073296934366226, -0.47021186351776123, 2.0179049968719482 ] ]
[ false, false, false ]
C5H8N2O
C5H8N2O
A8B5C2D
[ "C", "H", "N", "O" ]
[ 0.3125, 0.5, 0.125, 0.0625 ]
[ 6, 7, 7, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
16
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_016__ix_5096" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/8797/MD_3372253487430355745358797.json
null
{"cm5-atomic-charges": [-0.09623000025749207, -0.24831600487232208, -0.2871539890766144, 0.028317999094724655, -0.10402499884366989, -0.007335999980568886, -0.37544500827789307, -0.011355999857187271, 0.09952200204133987, 0.10267099738121033, 0.11958199739456177, 0.1281149983406067, 0.11525800079107285, 0.11751200258731842, 0.2967030107975006, 0.1220960021018982, -8.399999933317304e-05], "hirshfeld-atomic-charges": [-0.027108000591397285, -0.07187999784946442, -0.158037006855011, -0.018744999542832375, -0.0626399964094162, 0.014995000325143337, -0.24222399294376373, -0.012745000422000885, 0.03827299922704697, 0.0570640005171299, 0.05987999960780144, 0.06875000149011612, 0.05719099938869476, 0.0566679984331131, 0.19108200073242188, 0.04939299821853638, -8.399999933317304e-05], "hirshfeld-atomic-dipoles": [[-0.0034719998948276043, 0.03546899929642677, -0.003235999960452318], [-0.01941799931228161, -0.04421300068497658, -0.061751000583171844], [-0.04396900162100792, -0.10528299957513809, 0.14324800670146942], [-0.09721100330352783, 0.037025999277830124, 0.012908999808132648], [-0.04540399834513664, 0.08471500128507614, 0.03162600100040436], [-0.030223999172449112, -0.06465300172567368, -0.09792199730873108], [0.060759998857975006, 0.09790799766778946, 0.04606299847364426], [0.07994399964809418, -0.008429000154137611, 0.0522800013422966], [-0.042746998369693756, -0.09241899847984314, -0.10500100255012512], [0.006200000178068876, -0.10068900138139725, 0.09530200064182281], [0.1418219953775406, 0.07845400273799896, -0.018928999081254005], [-0.007466999813914299, 0.13926300406455994, -0.08331400156021118], [-0.08359300345182419, 0.05995599925518036, 0.13050499558448792], [-0.10889899730682373, -0.045579999685287476, 0.10663200169801712], [0.09427300095558167, 0.045412998646497726, -0.1315380036830902], [0.021595999598503113, -0.03580800071358681, 0.16207100450992584], [-0.0778070017695427, 0.08112899959087372, 0.2789439857006073]], "hash": "3372253487430355745358797267862522923086337767878782049904917796707146712690138446351489273929477323119279924899742544392475029839812486957017643501956116", "id": "MD_3372253487430355745358797"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921999641143238851363154
4921999641143238851363154760979893413466482531450400339518453705676202500918208829790010181607669014738039201613148329044553836266574670516206205502276337
2025-04-16T19:56:42
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-44,027.692191
[ [ 0.8610060823894045, -0.46868492962405, 1.4443166077927971 ], [ 0.10034794841457201, -0.7113224257265315, -0.3196939869907184 ], [ 0.4266987654271394, -0.1054520893619374, 1.528684787256401 ], [ -0.88521615135074, -0.016952423433748066, -1.7575570565874685 ], [ -0.2123221973383825, 0.671775940837292, 1.9730717598582954 ], [ -0.6894247149605374, -0.941679820818892, 0.8282792345793155 ], [ -1.5043019832827964, -1.7110390312060006, 5.446287901008079 ], [ -0.6996470493148197, -0.41646299950646887, 1.1042119111481563 ], [ -0.973321955601527, -0.2695312680559271, -0.6155213476383913 ], [ -1.4312040537775408, -2.101904506285804, -1.134965129661669 ], [ 0.8297433766859489, -1.0824036089976674, -3.1050586297427016 ], [ 0.15328882846566322, 1.6261687645852565, 2.6500152044238248 ], [ 1.2224183118414547, -0.1932739173539249, -0.5228344669163941 ], [ -1.0997578009931823, 0.8737492429864053, 1.7134364390934158 ], [ 1.462191741823552, 1.0810796113478776, 1.925038653788231 ], [ -1.810592179350836, -1.832927303014682, -1.7698682782834854 ], [ 0.5458368099762217, -1.006184588945028, 0.8398639859317737 ], [ -0.5458460853598031, 0.06654514977340409, -0.38456330810269435 ], [ 0.3647292181280779, 0.8958453354536964, 0.5778727177372358 ], [ 0.127790722972849, -0.6748535942058276, 0.15558437186044133 ], [ 1.1665347846709635, -2.8712149575526653, -1.7787156764060148 ], [ 1.0165646048201928, 0.29085028105121163, -0.11345712553129775 ], [ 0.8992505669866372, -0.15745756852004272, 0.2144842487030659 ], [ -0.1520397434767106, 2.294529590284152, 0.838855047212812 ], [ -1.6640523708704724, 0.9294719968414868, 1.119571135396342 ], [ 0.505566743797326, -2.309243693864452, -1.6455665820780352 ], [ -0.09972775217223831, -0.14362038149813935, -0.905933911680814 ], [ 0.837239356489194, 2.1647425437360464, -0.017836551539522332 ], [ -1.447037285606342, -0.24671972926654712, -1.1991911294288031 ], [ 0.23406022451982478, 0.7155080566092087, -0.2591715515858131 ], [ -0.1654928890702219, -0.0385918014621486, -0.32417688631440383 ], [ -0.07193394489353289, -0.48746114436141097, 0.159643517935866 ], [ -2.3113536155460017, -0.885056391738454, -3.3299460320947296 ], [ 3.698381095417065, 2.385493023640488, -1.2483025115114863 ], [ -1.2323703422578176, -1.3243985693752278, -4.485674842837974 ], [ 3.5665149437623676, 3.0194929627791387, -0.5537933657936939 ], [ 0.11071955688945521, -0.9623696029427534, 1.0596802370374663 ], [ 0.4206580071430398, 0.17505105780918248, 0.8361852066109179 ], [ 0.1304982860022317, 0.060645277216557214, 1.0740088293198444 ], [ 0.14253884896423583, 1.0301208566926676, 0.09024979269293597 ], [ -0.4316848669814011, 0.19275542087747066, 0.4796942017132162 ], [ 0.8245136315859196, 0.14872981270868127, -0.5416833641677202 ], [ 0.4536914494628745, 0.008129023148759776, 0.14113446465674115 ], [ -0.5695573616991503, 0.411101726426147, -1.140421589465301 ], [ 0.08390179366334924, 0.10345190104352166, -0.010441407478634963 ], [ -0.7452949626201089, 2.6570363149987997, 1.0061190023529283 ], [ 0.17756990733081005, -0.5646683222189773, -1.1538605558863702 ], [ 0.05848411917775152, -0.24658490675110262, 0.34911864619038485 ], [ -0.0048134504892829106, 0.4149493633448236, 0.31277090150780007 ], [ -1.580212127993662, -0.7517517446661516, 0.20543556715404818 ], [ -0.09353487506314702, 0.3045881631808651, 0.24462116105998183 ] ]
[]
null
null
null
null
null
null
5.903612
1.849037
null
CO_8625094099456427729937386
8625094099456427729937386587618122492067760577240641570358504937992705677945521245071509323583204780530642066595722225029827222867696737856720172377470598
10901482159874695069387991559718335506955725320439303061683602929598224431315614243081986048258633990716181332764795419324373837744987124512242652437871792
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -4.824139595031738, -2.708096504211426, 1.1516809463500977 ], [ -4.222315788269043, -1.9057245254516602, 0.07186036556959152 ], [ -3.025045394897461, -1.0527228116989136, 0.64033043384552 ], [ -2.57706356048584, -1.2092704772949219, 1.7957158088684082 ], [ -5.266774654388428, -1.0416088104248047, -0.716805100440979 ], [ -6.178091049194336, -0.1211732029914856, 0.22994354367256165 ], [ -6.835628509521484, 1.311038613319397, -1.0431712865829468 ], [ -8.267317771911621, 1.735257863998413, 0.36161112785339355 ], [ -2.5023305416107178, -0.10549870133399963, -0.1956913322210312 ], [ -1.2863249778747559, 0.6451876163482666, 0.0979105532169342 ], [ -0.2540220320224762, 0.13129156827926636, -0.8628047704696655 ], [ -0.5069342255592346, -0.5782349109649658, -1.872177243232727 ], [ 1.0366824865341187, 0.5752223134040833, -0.6963114738464355 ], [ 1.6373775005340576, 1.0475629568099976, 0.540640652179718 ], [ 2.5181331634521484, 2.316021203994751, 0.4028937518596649 ], [ 3.1377573013305664, 2.8627285957336426, 1.329101324081421 ], [ 2.269280195236206, -0.08746436983346939, 1.3507055044174194 ], [ 3.3806755542755127, -0.8115724325180054, 0.6315143704414368 ], [ 3.2219409942626953, -2.022650718688965, -0.010510565713047981 ], [ 4.721242427825928, -0.3143717348575592, 0.3344026803970337 ], [ 4.377181053161621, -2.312943935394287, -0.6785374283790588 ], [ 5.306427478790283, -1.3028552532196045, -0.5243691802024841 ], [ 5.519848346710205, 0.7461514472961426, 0.8141143321990967 ], [ 6.624521255493164, -1.1986653804779053, -1.0619109869003296 ], [ 6.854400157928467, 0.8073155283927917, 0.32975077629089355 ], [ 7.373403072357178, -0.04321802780032158, -0.6119409799575806 ], [ 2.5576629638671875, 2.859525442123413, -0.802179217338562 ], [ -5.063358783721924, -3.72651743888855, 0.9332515597343445 ], [ -4.098209857940674, -2.684492588043213, 1.9346030950546265 ], [ -3.788585662841797, -2.64736270904541, -0.6323286294937134 ], [ -5.921783447265625, -1.7282272577285767, -1.2431024312973022 ], [ -4.777839183807373, -0.36439502239227295, -1.443153977394104 ], [ -5.509636402130127, 0.28470781445503235, 1.2591534852981567 ], [ -7.253610134124756, -0.794179379940033, 0.639394998550415 ], [ -7.817122936248779, 2.0710995197296143, 1.6110457181930542 ], [ -9.233014106750488, 0.7950026392936707, 0.48764219880104065 ], [ -8.710719108581543, 2.6497161388397217, -0.1366347074508667 ], [ -2.7518320083618164, -0.19516129791736603, -1.1922427415847778 ], [ -1.0199530124664307, 0.40338629484176636, 1.1008926630020142 ], [ -1.483371376991272, 1.6839418411254883, -0.05452119559049606 ], [ 1.678598165512085, 0.06277225911617279, -1.3232430219650269 ], [ 0.7729844450950623, 1.3716541528701782, 1.184609055519104 ], [ 1.4196536540985107, -0.7867477536201477, 1.489790916442871 ], [ 2.627377986907959, 0.17342311143875122, 2.391387462615967 ], [ 2.3765065670013428, -2.704026222229004, -0.01574580743908882 ], [ 4.625888347625732, -3.2846834659576416, -1.0923597812652588 ], [ 5.180110931396484, 1.430342435836792, 1.6368900537490845 ], [ 6.975955486297607, -1.8124876022338867, -1.8891940116882324 ], [ 7.518295764923096, 1.5834970474243164, 0.6717341542243958 ], [ 8.434725761413574, 0.19577151536941528, -0.956828236579895 ], [ 2.1217117309570312, 2.267011880874634, -1.4459887742996216 ] ]
[ false, false, false ]
C18H24N4O4S
C18H24N4O4S
A24B18C4D4E
[ "C", "H", "N", "O", "S" ]
[ 0.35294117647058826, 0.47058823529411764, 0.0784313725490196, 0.0784313725490196, 0.0196078431372549 ]
[ 7, 6, 6, 8, 6, 6, 16, 6, 7, 6, 6, 8, 7, 6, 6, 8, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
51
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_051__ix_646" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/4837/MD_8813608305950536858864837.json
null
{"cm5-atomic-charges": [-0.6773380041122437, 0.02155900001525879, 0.2878729999065399, -0.36268898844718933, -0.17462199926376343, -0.11564400047063828, -0.11367800086736679, -0.18873000144958496, -0.4837090075016022, -0.03551299870014191, 0.2882019877433777, -0.35694900155067444, -0.48756399750709534, 0.03523600101470947, 0.2781209945678711, -0.3389739990234375, -0.14671699702739716, -0.061420999467372894, 0.0030580000020563602, -0.03472299873828888, -0.4396199882030487, 0.09412500262260437, -0.09181199967861176, -0.12180499732494354, -0.12633399665355682, -0.10739400237798691, -0.3745029866695404, 0.28826698660850525, 0.27981600165367126, 0.10804899781942368, 0.09944099932909012, 0.091839998960495, 0.09165900200605392, 0.08349400013685226, 0.0842600017786026, 0.08053799718618393, 0.08346900343894958, 0.32463499903678894, 0.13961000740528107, 0.13971799612045288, 0.3277460038661957, 0.1345299929380417, 0.10109200328588486, 0.11275000125169754, 0.13381999731063843, 0.33196398615837097, 0.11364699900150299, 0.10766000300645828, 0.10528499633073807, 0.10500200092792511, 0.36299899220466614, -0.0002739999908953905], "hirshfeld-atomic-charges": [-0.2773840129375458, 0.023764999583363533, 0.19350700080394745, -0.3139980137348175, -0.07653699815273285, -0.04800000041723251, -0.1016170009970665, -0.10205599665641785, -0.13243700563907623, 0.00863999966531992, 0.1966949999332428, -0.31502699851989746, -0.1358020007610321, 0.03264499828219414, 0.2245050072669983, -0.29508599638938904, -0.05742799863219261, -0.05958300083875656, -0.01423799991607666, -0.03820500150322914, -0.11553200334310532, 0.033355001360177994, -0.04463599994778633, -0.07448100298643112, -0.07031899690628052, -0.05825899913907051, -0.1835789978504181, 0.12556199729442596, 0.10396800190210342, 0.039806999266147614, 0.041450999677181244, 0.032944999635219574, 0.055626001209020615, 0.05139800161123276, 0.058706000447273254, 0.053978998214006424, 0.03639800101518631, 0.13272300362586975, 0.059530001133680344, 0.06838499754667282, 0.13547399640083313, 0.06346499919891357, 0.04191499948501587, 0.06043199822306633, 0.07029400020837784, 0.17193900048732758, 0.05865800008177757, 0.05181499943137169, 0.04810599982738495, 0.0564580000936985, 0.18178699910640717, -0.0002739999908953905], "hirshfeld-atomic-dipoles": [[0.16082799434661865, -0.09017500281333923, -0.08869100362062454], [-0.005801000166684389, 0.007805999834090471, 0.025425000116229057], [-0.017177000641822815, -0.017467999830842018, -0.02080100029706955], [-0.032349999994039536, 0.005499999970197678, -0.06225199997425079], [0.020921999588608742, -0.034703001379966736, -0.00014000000373926014], [0.02191000059247017, -0.002919000107795, -0.024178000167012215], [-0.014285000041127205, -0.021852999925613403, 0.012462999671697617], [0.010501000098884106, 0.005001000128686428, -0.0171549990773201], [0.043205998837947845, -0.0032850001007318497, -0.03623799979686737], [-0.018650000914931297, 0.02173599973320961, -0.003263999940827489], [-0.009384999983012676, 0.004557999782264233, 0.043212998658418655], [0.010571000166237354, 0.0437919981777668, 0.05609799921512604], [0.04239699989557266, -0.03605100139975548, 0.03663700073957443], [0.011884000152349472, -9.200000204145908e-05, -0.05021499842405319], [-0.03202199935913086, -0.0019330000504851341, -0.06867600232362747], [-0.010042999871075153, -0.02183699980378151, -0.03244800120592117], [0.014441999606788158, 0.02034899964928627, 0.012439999729394913], [-0.020483000203967094, 0.07202199846506119, 0.0668959990143776], [-0.04016200080513954, -0.12914399802684784, -0.04403800144791603], [-0.01550500001758337, 0.021886000409722328, 0.009933000430464745], [0.034949999302625656, -0.06809700280427933, -0.014174000360071659], [-0.01953900046646595, -0.0634550005197525, -0.023180000483989716], [-0.02626500092446804, 0.0499349981546402, 0.047322001308202744], [0.015328999608755112, -0.06060300022363663, -0.04473000019788742], [0.034324001520872116, 0.052386000752449036, 0.03432700037956238], [0.06645599752664566, 0.011106999590992928, -0.03666500002145767], [-0.050825998187065125, -0.08862700313329697, -0.0177800003439188], [-0.04484900087118149, -0.19708000123500824, -0.033872999250888824], [0.08641300350427628, -0.04429500177502632, 0.13412000238895416], [0.0484980009496212, -0.10723499953746796, -0.08781100064516068], [-0.08865299820899963, -0.11180199682712555, -0.07674600183963776], [0.0699319988489151, 0.0704680010676384, -0.10163799673318863], [0.07696299999952316, 0.036031000316143036, 0.11929699778556824], [-0.10865800082683563, -0.0819849967956543, 0.03633299842476845], [0.034577999264001846, 0.045205000787973404, 0.13488900661468506], [-0.11406999826431274, -0.0886560007929802, 0.015546999871730804], [-0.06767299771308899, 0.13678400218486786, -0.07653199881315231], [-0.056839000433683395, -9.699999645818025e-05, -0.17651399970054626], [0.046441998332738876, -0.011183000169694424, 0.13360700011253357], [-0.03853200003504753, 0.16379399597644806, -0.02630399912595749], [0.11733700335025787, -0.06818900257349014, -0.12803399562835693], [-0.10483600199222565, 0.044481001794338226, 0.0971589982509613], [-0.10988400131464005, -0.09189099818468094, 0.027614999562501907], [0.048695001751184464, 0.01750599965453148, 0.15177200734615326], [-0.1276569962501526, -0.11348400264978409, -0.001151000033132732], [0.04652800038456917, -0.19449299573898315, -0.07903199642896652], [-0.0125730000436306, 0.07991600036621094, 0.12660500407218933], [0.05548999831080437, -0.08778099715709686, -0.13035400211811066], [0.10279999673366547, 0.11617299914360046, 0.0499190017580986], [0.14615200459957123, 0.04141800105571747, -0.041078999638557434], [-0.047157999128103256, -0.06946200132369995, -0.15294399857521057], [0.13367299735546112, -0.8400220274925232, -0.3250190019607544]], "hash": "8813608305950536858864837889718995298109543085094299980249964145237401534775470711143602500165939127527200437028003514798468869159185130540703694866001755", "id": "MD_8813608305950536858864837"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921990677634249098740707
4921990677634249098740707486371258662839159475004239036935496387489539895857086507364841976273871526479445294485407337250151010111837370419634417757370513
2025-04-16T19:56:48
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-13,015.790598
[ [ 0.9300393664797897, 0.27003479974001854, -0.8727590577752311 ], [ -0.7418390966161421, 0.11805725962123248, 0.42810502508541287 ], [ -0.41514361420589163, -0.20397482095287894, 0.005849837200206105 ], [ 0.577688578564826, -0.6205649768449197, 0.3643909453957183 ], [ 0.21307089312292696, -0.6658407090483636, -0.1561936834654849 ], [ -0.20209886195226562, 0.6296463883335421, -0.09159782777804518 ], [ 0.6231645171351893, -0.0012104799269864915, -0.36297404185464666 ], [ 0.4947593506852333, 0.2072983353427651, -0.09381005111170437 ], [ -0.06794715187855822, -0.6054007383925666, 0.9023563506168539 ], [ 0.010311970261034828, 0.09828888928725071, -0.11860636993202071 ], [ -0.39035251595666204, -0.10001063236453535, -0.1445212848066988 ], [ 0.2359359300946572, 0.03708576490610836, 0.22980044125365312 ], [ -0.4650590656062484, -0.03887680409536077, 0.6210082185357325 ], [ -0.17974637862242726, 0.11790236578393985, 0.022492852702062523 ], [ -0.056576500961457936, 0.7166257149881811, -0.28166658691741375 ], [ -0.13273290583927888, -0.3284966047777609, 0.1518313134432006 ], [ 0.009364066765538819, 0.12104253929262618, -0.3957557056611466 ], [ -0.15895158952624552, 0.07514656016169252, -0.1727177032878925 ], [ -0.1510442616667153, -0.024485454086162248, 0.3922499401209185 ], [ 0.2409725900922106, -0.01891349073114685, -0.36743263764594275 ], [ -0.3738152419659128, 0.21664609732712456, -0.0600500370779987 ] ]
[]
null
null
null
null
null
null
1.303687
0.586381
null
CO_1072432346273673907701532
10724323462736739077015328661792951825330079673260188484206235193858731470906643919164851443697244228556186135174751822973834180598978698372212847876398120
5128972937511286669439945155238214135179880156933858475346199590383397102315637575092345929046513119943678609937286749044257187759646095834618255674032281
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.38925012946128845, 1.7488527297973633, -0.15631677210330963 ], [ 0.21114356815814972, 0.37955543398857117, -0.34183070063591003 ], [ -0.4956497251987457, -0.7521785497665405, -0.27314493060112 ], [ -1.945190668106079, -0.859697163105011, -0.02164534479379654 ], [ -2.7426235675811768, 0.1420111060142517, 0.04203585535287857 ], [ -4.023105144500732, -0.30891644954681396, 0.34629687666893005 ], [ 1.6777359247207642, 0.3297921419143677, -0.5445352792739868 ], [ 2.56821346282959, 0.7293011546134949, 0.6401636600494385 ], [ 3.008551836013794, -0.7300077676773071, 0.5960453748703003 ], [ 2.2369091510772705, -0.9944314956665039, -0.5791381001472473 ], [ 0.4216448664665222, 2.504391670227051, -0.1771569401025772 ], [ -1.1363296508789062, 1.9660183191299438, -0.9369746446609497 ], [ -0.8816893100738525, 1.836686372756958, 0.7938030958175659 ], [ 0.04842580109834671, -1.6919292211532593, -0.38722655177116394 ], [ -2.308760166168213, -1.8889985084533691, 0.20341503620147705 ], [ -4.525073528289795, 0.5158122777938843, 0.24639268219470978 ], [ 1.9375261068344116, 0.8773769736289978, -1.450644850730896 ], [ 3.3744451999664307, 1.435774564743042, 0.42284175753593445 ], [ 2.0402262210845947, 1.0633246898651123, 1.5235145092010498 ], [ 2.6208815574645996, -1.2967534065246582, 1.468855857849121 ], [ 4.083312511444092, -0.9627063870429993, 0.46924275159835815 ] ]
[ false, false, false ]
C7H11NO2
C7H11NO2
A11B7C2D
[ "C", "H", "N", "O" ]
[ 0.3333333333333333, 0.5238095238095238, 0.047619047619047616, 0.09523809523809523 ]
[ 6, 6, 6, 6, 7, 8, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_021__ix_2060" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1315/MD_8294600665324482519501315.json
null
{"cm5-atomic-charges": [-0.24187199771404266, -0.014936000108718872, -0.1206590011715889, 0.0680140033364296, -0.29179200530052185, -0.32655298709869385, 0.019641999155282974, -0.1741359978914261, -0.05528699979186058, -0.2806769907474518, 0.08745799958705902, 0.10345300287008286, 0.10266400128602982, 0.10821100324392319, 0.12438499927520752, 0.3763580024242401, 0.11030399799346924, 0.10028299689292908, 0.10166600346565247, 0.09815599769353867, 0.10523299872875214, -8.70000003487803e-05], "hirshfeld-atomic-charges": [-0.10065100342035294, 0.0018179999897256494, -0.07388900220394135, 0.027708999812602997, -0.12182000279426575, -0.18574200570583344, 0.05643000081181526, -0.07219099998474121, 0.021515000611543655, -0.19410499930381775, 0.03597100079059601, 0.04901599884033203, 0.044512998312711716, 0.04523099958896637, 0.05764500051736832, 0.18907800316810608, 0.04360099881887436, 0.045444000512361526, 0.04464799910783768, 0.03875400125980377, 0.046936001628637314, -8.70000003487803e-05], "hirshfeld-atomic-dipoles": [[0.0020860000513494015, -0.006506999954581261, -0.0031349998898804188], [0.05034400150179863, 0.1067420020699501, -0.019189000129699707], [-0.07187800109386444, -0.08285100013017654, 0.0021540001034736633], [0.03331800177693367, -0.058118999004364014, -0.007988999597728252], [-0.10125699639320374, -0.1109509989619255, 0.03991600126028061], [0.04791500046849251, 0.13062900304794312, -0.03818799927830696], [-0.0022720000706613064, -0.04715299978852272, -0.028903000056743622], [0.013454999774694443, 0.03370799869298935, 0.02629300020635128], [0.013993999920785427, -0.033927999436855316, -0.02931799925863743], [-0.003837000112980604, 0.08841300010681152, 0.0786760002374649], [0.10056699812412262, 0.10085699707269669, -0.0007730000070296228], [-0.09382899850606918, 0.04178500175476074, -0.11449500173330307], [-0.05936200171709061, 0.027087999507784843, 0.1423420011997223], [0.04276899993419647, -0.1441580057144165, -0.013803999871015549], [-0.028742000460624695, -0.1448490023612976, 0.02948400005698204], [-0.12610800564289093, 0.17778000235557556, -0.019137000665068626], [0.03581799939274788, 0.07488899677991867, -0.12417499721050262], [0.11819499731063843, 0.09901099652051926, -0.027668999508023262], [-0.06795799732208252, 0.04959699884057045, 0.13132600486278534], [-0.04198500141501427, -0.06800899654626846, 0.11964499950408936], [0.14671100676059723, -0.03165600076317787, -0.009800000116229057], [0.007943999953567982, 0.20231999456882477, 0.13326199352741241]], "hash": "8294600665324482519501315591917183937704658890409099950525295602187390564845383191807402730645195860649982849325943493167304931253733831764861972221896144", "id": "MD_8294600665324482519501315"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921386375311660776906693
4921386375311660776906693352619620455153797192932192972321338341566032708369489205099934229036134510479050445301948298922830539308235343714838378120342424
2025-04-16T17:10:53
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-40,386.859406
[ [ 0.0042795746317274425, -3.722976777046634, 3.7486295482935383 ], [ -2.1563302269941844, -3.476824924269952, -6.7547037173437685 ], [ 0.008735314235277127, 1.6314854347281382, 4.396462885738668 ], [ 0.24764463199655878, 0.19577420343710075, 1.0386584671406118 ], [ 1.2528989455850197, 1.1367488416780307, 1.633757244798534 ], [ 3.620865244958349, 4.24849385722428, -0.13458214109129515 ], [ -1.060914015109252, 0.21406895987588753, 0.6886792883685667 ], [ 1.1556497418995997, 2.1652682501759677, -1.1852468320005978 ], [ -2.9847464635506604, 1.1178659853720625, -0.8125431155097592 ], [ -4.50529080924296, 2.7554964884357234, 0.4937184803178769 ], [ -0.018237249377364755, 5.924519379799035, 0.4522306018913929 ], [ 0.1961068627884132, -2.073408905998956, 4.43274494245884 ], [ 2.0653690237847204, -0.8811861745826982, -0.06495180486801785 ], [ 1.0801793416037704, -4.739291605417161, -6.292030554094482 ], [ -3.0560252014302267, 2.28450426913195, -1.2758813186933116 ], [ 3.1285331557175224, 1.7256102026458666, -0.33479076350019316 ], [ 0.31095170988211074, 0.2226709911573392, -2.1823355641874915 ], [ -0.5092814082087588, -1.7938368831607692, -0.4550353663790439 ], [ -2.4234947263396087, -1.2798513856067462, -1.6147862976911214 ], [ -0.23584692696040135, 0.09957785715847416, -0.6832584602297308 ], [ 1.5906006589750654, -0.10363755443497231, 2.7857715431858137 ], [ 0.008243660300754728, -2.9383671127565067, 1.823234881968284 ], [ 1.2521850958453504, 0.2531375851126419, -1.660869849913796 ], [ 1.1812998775183823, -1.9890021044463415, 4.14003735454449 ], [ 0.647171997527265, -3.13715409256223, -3.21051376021401 ], [ 2.222252354827798, 2.5239145906551586, 0.2214445370906219 ], [ -2.2030074037660645, -0.4291107199543789, -0.4300204171375359 ], [ -0.8197929175094276, 0.06551062138621498, 1.2361802440777165 ] ]
[]
null
null
null
null
null
null
7.950932
3.620274
null
CO_7300148734955389475704727
7300148734955389475704727689846731428791243225280684696344513481959622642799687677125895318232417734388301977910256900567928530714350264712721236582766174
951428581588682063420770745714296894135807041783405048279982161012351591420102687211478258330523500331111417470505258715595762409253411651115758122118780
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 4.317498683929443, -1.8609364032745361, -0.13869614899158478 ], [ 4.059446334838867, -0.10624633729457855, 0.12211427837610245 ], [ 3.9109549522399902, 0.05423981323838234, 1.4952831268310547 ], [ 4.7887420654296875, 0.7098559737205505, -0.8267694115638733 ], [ 2.4433600902557373, -0.28809645771980286, -0.6045984625816345 ], [ 1.5626388788223267, 0.6697346568107605, 0.02589951641857624 ], [ 0.1468266397714615, 0.6327483057975769, -0.5066490769386292 ], [ -0.6598976850509644, 1.7997548580169678, 0.19887933135032654 ], [ -2.0882551670074463, 1.7277199029922485, -0.16812431812286377 ], [ -2.229957342147827, 0.176164448261261, -0.08239983767271042 ], [ -3.8836095333099365, -0.45538583397865295, 0.16735903918743134 ], [ -3.801332950592041, -1.2144644260406494, 1.3293733596801758 ], [ -4.973111152648926, 0.5353317260742188, 0.005959086585789919 ], [ -3.815439462661743, -1.4583603143692017, -1.0891132354736328 ], [ 5.312946319580078, -2.433887481689453, 0.4195782244205475 ], [ 3.262610912322998, -2.4231250286102295, 0.19800212979316711 ], [ 4.380302429199219, -2.167287588119507, -1.1329436302185059 ], [ 1.9632841348648071, 1.7668488025665283, -0.20710916817188263 ], [ 1.9268238544464111, 0.7902624011039734, 1.1539266109466553 ], [ -0.24726319313049316, -0.29312965273857117, -0.06877133250236511 ], [ -0.13775815069675446, 0.6677946448326111, -1.6865307092666626 ], [ -0.3742067813873291, 2.929842710494995, -0.25063368678092957 ], [ -0.7425358891487122, 1.7191895246505737, 1.3446234464645386 ], [ -2.4574496746063232, 2.2282419204711914, -1.4187102317810059 ], [ -2.627312421798706, 2.5269291400909424, 0.7654950022697449 ], [ -4.772467136383057, -2.174057960510254, -1.3062114715576172 ], [ -3.2495553493499756, -0.8437861204147339, -1.8569082021713257 ], [ -2.9402847290039062, -2.155935525894165, -1.0533393621444702 ] ]
[ false, false, false ]
C6H14O6S2
C3H7O3S
A7B3C3D
[ "C", "H", "O", "S" ]
[ 0.21428571428571427, 0.5, 0.21428571428571427, 0.07142857142857142 ]
[ 6, 16, 8, 8, 8, 6, 6, 6, 6, 8, 16, 8, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
28
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_028__ix_210" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/3184/MD_1088779606885183384603184.json
null
{"cm5-atomic-charges": [-0.22838899493217468, 0.6702989935874939, -0.33171701431274414, -0.3414109945297241, -0.2851080000400543, -0.06198100000619888, -0.1560879945755005, -0.15711499750614166, -0.028257999569177628, -0.21678900718688965, 0.5642269849777222, -0.36647599935531616, -0.36890798807144165, -0.20752200484275818, 0.11437799781560898, 0.12003900110721588, 0.11478500068187714, 0.06698399782180786, 0.10330100357532501, 0.09990999847650528, 0.10339199751615524, 0.08882199972867966, 0.10705699771642685, 0.07992099970579147, 0.10058099776506424, 0.14957399666309357, 0.13314999639987946, 0.13350999355316162, 0.00016799999866634607], "hirshfeld-atomic-charges": [-0.10360299795866013, 0.5672169923782349, -0.26863300800323486, -0.29515698552131653, -0.2149520069360733, -0.002982999896630645, -0.06757599860429764, -0.07397200167179108, 0.015571000054478645, -0.17938700318336487, 0.5332000255584717, -0.3118250072002411, -0.32458698749542236, -0.10839000344276428, 0.0803069993853569, 0.07674799859523773, 0.05301100015640259, 0.013128000311553478, 0.041829999536275864, 0.030184000730514526, 0.05923699960112572, 0.049633998423814774, 0.055128999054431915, 0.05066699907183647, 0.06681100279092789, 0.10769499838352203, 0.07318200170993805, 0.07768300175666809, 0.00016799999866634607], "hirshfeld-atomic-dipoles": [[0.026041999459266663, 0.025560999289155006, -0.021696999669075012], [0.010085999965667725, 0.04986200109124184, 0.018959999084472656], [-0.021124999970197678, -0.007313000038266182, -0.005675999913364649], [-0.013644999824464321, -0.021299000829458237, 0.001617999980226159], [-0.0023539999965578318, 0.07041200250387192, 0.08114200085401535], [-0.017185000702738762, -0.09399600327014923, -0.01962999999523163], [0.03592199832201004, 0.01716800034046173, -0.02844499982893467], [0.057029999792575836, -0.013961000367999077, 0.018675999715924263], [-0.01568800024688244, -0.07368999719619751, 0.008960999548435211], [-0.02231699973344803, 0.04674600064754486, -0.005477000027894974], [0.03915400058031082, 0.050829000771045685, 0.0069229998625814915], [-0.004523000214248896, -0.003829000052064657, -0.028891999274492264], [0.013124000281095505, -0.04195699840784073, 0.004133999813348055], [-0.038485001772642136, -0.03759400174021721, -0.00955200009047985], [0.12467899918556213, -0.08455300331115723, 0.052654001861810684], [-0.12995100021362305, -0.09683699905872345, 0.029993999749422073], [0.011308999732136726, -0.07215700298547745, -0.17336399853229523], [0.02962700091302395, 0.1153549998998642, -0.002812999999150634], [0.022575000301003456, 0.04637899994850159, 0.11896999925374985], [-0.01143100019544363, -0.13387499749660492, 0.06919000297784805], [-0.036313001066446304, 0.0023799999617040157, -0.1414099931716919], [0.016964999958872795, 0.1228879988193512, -0.059911999851465225], [-0.022609999403357506, -0.014121999964118004, 0.15824800729751587], [-0.025898000225424767, 0.062185000628232956, -0.11263100057840347], [-0.021237000823020935, 0.10005900263786316, 0.10393600165843964], [-0.13177600502967834, -0.12078999727964401, -0.026612000539898872], [0.09508399665355682, 0.06194400042295456, -0.12061899900436401], [0.1373399943113327, -0.11186499893665314, -0.025408999994397163], [0.1043969988822937, -0.15606899559497833, -0.10873299837112427]], "hash": "108877960688518338460318460087372498385999929020296820296432654102743186548338462132080492703685954678861642760889840299800518309448582947634057259634287", "id": "MD_1088779606885183384603184"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921996365034004583156876
4921996365034004583156876965736572703870464939958705519221819548923921097057773562034986807254760602228929508695917231906347478236603333692798182028645775
2025-04-16T16:26:23
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-39,923.922055
[ [ -0.08941804294434255, 0.11633023895206038, -0.46639396056461735 ], [ -0.8725554048176913, 1.7439884375368853, 0.06028599548696012 ], [ 1.2071455564697156, -0.8346957726113495, 0.015743829548940446 ], [ 0.29619855338897283, -0.5998284123219023, 0.11236762275658459 ], [ 1.0357597830585554, 0.5850162329643902, 1.3801879235255328 ], [ 0.5065959058936044, -0.8411571163214485, -0.41705827132325 ], [ -2.2989166946626534, -2.069787147478805, -1.2600847829175863 ], [ 0.40045411826891847, 0.762380675343327, -0.917660530785426 ], [ -0.11953758296397707, -0.08834180067361554, 0.28219718447490644 ], [ -0.7728281531613703, 0.5284201231831344, 0.12691020776836381 ], [ 0.40930871368362576, 1.207112002896323, 1.0124298111491663 ], [ -0.5717612029751059, -0.8760448750802068, -1.251202310666979 ], [ -0.19914695845621785, 0.9059491172276687, 0.7150925396988276 ], [ 1.068701383875388, -0.539341608581793, 0.6071847038347093 ] ]
[]
null
null
null
null
null
null
3.340187
1.364961
null
CO_9304448858553468980622417
9304448858553468980622417729277770926346456619990133891528631623640632465292409752739359306856716154390727923982831019729760915159509862421807449291014676
2972227955109866214577585302035467956740366591807456544445448589326978169426780724688866146301389341681660318619073305462312504264810979681387919295175722
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.0834935903549194, -1.6402806043624878, -0.6252344846725464 ], [ 0.8156757950782776, 0.0005176625563763082, -0.21094508469104767 ], [ 1.8292969465255737, 0.7059305310249329, 0.49653884768486023 ], [ 3.0562267303466797, 0.23265884816646576, 0.7075086832046509 ], [ -0.3853450417518616, 0.6910455226898193, -0.4479973018169403 ], [ -0.6598178744316101, 2.310312032699585, -0.16254884004592896 ], [ -1.546510100364685, -0.15009762346744537, -0.7262495756149292 ], [ -2.092972755432129, -1.0924692153930664, 0.7916989326477051 ], [ 0.5354213714599609, -2.1922309398651123, 0.46029210090637207 ], [ 1.580612301826477, 1.6572438478469849, 0.9040524959564209 ], [ 3.2997589111328125, -0.7492344975471497, 0.2092887908220291 ], [ 3.7242398262023926, 0.7894253730773926, 1.4291573762893677 ], [ -1.3303817510604858, -0.9689096808433533, -1.47340989112854 ], [ -2.4396677017211914, 0.43433472514152527, -1.0859185457229614 ] ]
[ false, false, false ]
C4H6ClNS2
C4ClH6NS2
A6B4C2DE
[ "C", "Cl", "H", "N", "S" ]
[ 0.2857142857142857, 0.07142857142857142, 0.42857142857142855, 0.07142857142857142, 0.14285714285714285 ]
[ 16, 7, 6, 6, 6, 16, 6, 17, 1, 1, 1, 1, 1, 1 ]
14
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_014__ix_6745" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1090/MD_1028966925759666754531090.json
null
{"cm5-atomic-charges": [0.05693800002336502, -0.28453901410102844, -0.004643999971449375, -0.2073269933462143, 0.12623800337314606, -0.18417899310588837, -0.07898800075054169, -0.14067700505256653, 0.15319199860095978, 0.12404099851846695, 0.09365399926900864, 0.11447799950838089, 0.10821499675512314, 0.12348999828100204, -0.00010900000052060932], "hirshfeld-atomic-charges": [0.0768899992108345, -0.07413599640130997, -0.007176999934017658, -0.12162400037050247, 0.08585099875926971, -0.1898989975452423, 0.0011790000135079026, -0.13099999725818634, 0.07776899635791779, 0.052935998886823654, 0.03926200047135353, 0.06686700135469437, 0.05216699838638306, 0.07080599665641785, -0.00010900000052060932], "hirshfeld-atomic-dipoles": [[0.003029000014066696, 0.027734000235795975, 0.09077700227499008], [0.018598999828100204, -0.03563699871301651, 0.0034719998948276043], [-0.13744300603866577, 0.04350300133228302, -0.03807999938726425], [0.1267790049314499, -0.01795100048184395, 0.03544199839234352], [0.05205399915575981, -0.07165499776601791, -0.04684000089764595], [0.008945000357925892, 0.042511001229286194, 0.044502999633550644], [-0.02399899996817112, -0.019240999594330788, 0.020817000418901443], [-7.899999764049426e-05, -0.0025430000387132168, -0.003982999827712774], [-0.034869998693466187, -0.08108799904584885, 0.10577700287103653], [0.014814999885857105, 0.12325099855661392, 0.08482799679040909], [0.06349299848079681, -0.10605400055646896, -0.05434900149703026], [0.09518499672412872, 0.08746899664402008, 0.11310800164937973], [-0.009083000011742115, -0.08724100142717361, -0.11707500368356705], [-0.14230899512767792, 0.06227099895477295, -0.07288700342178345], [0.03511499986052513, -0.03466999903321266, 0.16550999879837036]], "hash": "10289669257596667545310902039238526667217011381379460232400249892662284430176875347789771798629601162926160524886221271805505421895234062865108626126478717", "id": "MD_1028966925759666754531090"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921602107808244932172587
4921602107808244932172587907193377158805433095981819191608353479760659531533565437232158322292902872506829764435446077888182444335500154468137064157744035
2025-04-16T21:43:16
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-8,805.965825
[ [ 0.7915614375714449, -2.485887748118572, 0.05320406272456697 ], [ -0.30877777284830266, 1.4498040869120126, 0.06199394586611869 ], [ 1.4716652029952433, -1.4145072482577083, -0.15863794977979045 ], [ 0.8205679949177649, 0.24170281113732664, 1.683128743102744 ], [ 1.2061880124991227, -2.4633399495393857, -0.9352682499321638 ], [ 0.8326866637054458, 1.3865582366951286, -3.851582859455696 ], [ -1.3506248938494891, 0.9475118576298337, 0.43978987962133076 ], [ 0.6454895037677988, 1.3804654754407861, -1.9961170839305655 ], [ -1.8857641454470648, 1.5838515249481642, -0.6909311284874268 ], [ 1.2805234707777213, -0.8562372174145394, -0.02167707828113326 ], [ -0.9231756839999169, 0.1767363139096605, 0.4917297468447583 ], [ 0.5195309098067546, -1.676767857372198, 3.136725904362803 ], [ -3.0998706998965226, 1.730109828071092, 1.7876421433721883 ] ]
[]
null
null
null
null
null
null
4.177392
2.465447
null
CO_9058813618988580225669540
9058813618988580225669540952958354260764621302919131289212332765666371732813793457845997325110179888439212320484489225077547215894297395243578484188759501
9309285202270328161513272012859889379312554169530866924747471969843700608604897238470141153403431554371061049369071923176107786873066394427514434078923468
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.2954299449920654, -1.2949583530426025, 0.04273040592670441 ], [ 0.7856962084770203, -0.23115505278110504, 0.08355773240327835 ], [ 1.5336980819702148, 0.8580958247184753, -0.17029355466365814 ], [ -0.6955111026763916, 0.00013250445772428066, 0.3933994472026825 ], [ -1.5922551155090332, -0.9775103330612183, -0.2729048728942871 ], [ -0.8609225153923035, 1.3838698863983154, 0.051874253898859024 ], [ 1.0538222789764404, 1.6666231155395508, -0.23326219618320465 ], [ -0.8704894185066223, -0.23556466400623322, 1.5445985794067383 ], [ -1.1623047590255737, -1.9971562623977661, 0.14248637855052948 ], [ -2.68699049949646, -0.7063288688659668, -0.15320934355258942 ], [ -1.2614587545394897, -1.0391536951065063, -1.3447985649108887 ], [ -1.0398353338241577, 1.6613529920578003, -1.0267411470413208 ], [ -1.6268901824951172, 1.7092363834381104, 0.503997802734375 ] ]
[ false, false, false ]
C3H7NO2
C3H7NO2
A7B3C2D
[ "C", "H", "N", "O" ]
[ 0.23076923076923078, 0.5384615384615384, 0.07692307692307693, 0.15384615384615385 ]
[ 8, 6, 8, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1 ]
13
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_013__ix_649" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/3976/MD_5188425919534838493863976.json
null
{"cm5-atomic-charges": [-0.3456200063228607, 0.2839919924736023, -0.4185410141944885, 0.022944999858736992, -0.2377520054578781, -0.6946070194244385, 0.3648959994316101, 0.12221699953079224, 0.10304500162601471, 0.09967599809169769, 0.08918800204992294, 0.284171998500824, 0.32647600769996643, 8.70000003487803e-05], "hirshfeld-atomic-charges": [-0.2965869903564453, 0.22368399798870087, -0.21504899859428406, 0.019169999286532402, -0.1123490035533905, -0.23820599913597107, 0.16421100497245789, 0.06577599793672562, 0.05585499852895737, 0.05113000050187111, 0.03660999983549118, 0.1410609930753708, 0.10478100180625916, 8.70000003487803e-05], "hirshfeld-atomic-dipoles": [[-0.020780999213457108, 0.03531700000166893, 0.002403999911621213], [0.006215999834239483, 0.08366400003433228, -3.000000106112566e-06], [-0.11506599932909012, 0.04464299976825714, 0.012617000378668308], [-0.005073000211268663, 0.0368649996817112, 0.011881000362336636], [-0.03779599815607071, 0.006000999826937914, 0.007350000087171793], [-0.10576800256967545, -0.08804299682378769, -0.05466900020837784], [-0.01308200042694807, 0.16731500625610352, -0.037526000291109085], [-0.027653999626636505, -0.04004799947142601, 0.1372389942407608], [0.05325600132346153, -0.12464799731969833, 0.0518140010535717], [-0.14947299659252167, 0.04522399976849556, 0.016526000574231148], [0.051082998514175415, -0.011587000451982021, -0.13936099410057068], [-0.0317390002310276, 0.06499800086021423, -0.17481300234794617], [-0.17448799312114716, 0.07663299888372421, 0.09996599704027176], [-0.5703660249710083, 0.29633399844169617, -0.06657499819993973]], "hash": "5188425919534838493863976587343805237105874241737084201721709733516563689607496701327414078214564313151887491389376102677832550453269857420337379631854486", "id": "MD_5188425919534838493863976"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921404772646096949834551
4921404772646096949834551099092415785911642697847211798132553079981532050436428890737365222913346786498427778247920535723338453855277162970800209687196659
2025-04-16T16:55:24
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-10,568.636851
[ [ -0.12080397693376589, 0.06912389014270537, 0.03633703744334129 ], [ 0.011416041058372527, 0.04627825291450386, -0.029974076789214037 ], [ 0.06058014679086316, 0.015214437347818185, 0.020270953255305934 ], [ -0.012236459506736977, 0.03524757268249526, 0.052130212159647304 ], [ 0.02473928851614466, 0.04855713356418709, -0.06364706124193271 ], [ 0.01122292348571849, 0.06216864492818948, 0.006220465673165689 ], [ -0.012012794624016417, -0.02414078076892353, 0.007455747668569901 ], [ 0.02020851864635632, 0.00035054722691827864, -0.011964485334530317 ], [ 0.04587342740425485, 0.045206157323116995, -0.014793199350432952 ], [ 0.009066444320392865, 0.0004880524670917655, 0.012538642032028192 ], [ 0.02142802884667667, -0.016294867479574742, -0.012981363408034562 ], [ 0.038094504052267546, -0.02652415520372076, -0.03734592230932449 ], [ 0.028255039032140623, -0.012673598387963224, 0.006772872103016904 ], [ -0.000860623260572583, -0.032205820243647876, 0.001573346146466783 ], [ -0.003907859991709986, -0.02683545234561354, 0.029525757079316237 ], [ -0.04540450101054675, -0.048639642662807084, -0.044014935775590805 ], [ 0.03075446346766138, -0.021084774713811053, 0.019091493831836257 ], [ -0.04431305636078736, 0.004779045563657588, 0.06539872123265386 ], [ -0.015733683014237235, -0.0637224997612653, -0.03692738646432822 ], [ 0.012891486746790151, -0.02461247583928808, -0.008917304832238054 ], [ 0.0026287779038198615, -0.013504050913340606, -0.02351702547827917 ], [ -0.05326069071531147, 0.007338563587476797, 0.03506708917697519 ], [ -0.008625450199474515, -0.024514171978872824, -0.008299573155623715 ] ]
[]
null
null
null
null
null
null
0.143847
0.053381
null
CO_1226451946696709361240488
12264519466967093612404884263110753103869634178323862426178713621953771722282955787181769842855676466564729260766301693882777181359411322656909468858018818
1829791413089691701917712733438343905520567603423026956787611076735484306823341683281644769328238350435725104034342788869040599804318556808703985797635235
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.4019389152526855, -0.5968774557113647, 0.23581275343894958 ], [ 2.1196517944335938, -0.025140097364783287, -0.3684367835521698 ], [ 0.9737251400947571, 0.022030236199498177, 0.6410978436470032 ], [ -0.3852735757827759, 0.4188331663608551, 0.06507360935211182 ], [ -0.377766489982605, 1.7786363363265991, -0.6235173344612122 ], [ -1.515379548072815, 0.32907941937446594, 1.1304939985275269 ], [ -2.4982457160949707, -0.6029698848724365, 0.47391608357429504 ], [ -1.9668047428131104, -1.0475326776504517, -0.6592256426811218 ], [ -0.7312939167022705, -0.565904974937439, -0.955944299697876 ], [ 3.735016107559204, 0.004645335488021374, 1.0899603366851807 ], [ 3.2425005435943604, -1.620139718055725, 0.5945847630500793 ], [ 4.213839054107666, -0.6137982606887817, -0.4961250424385071 ], [ 2.3155510425567627, 0.9852308034896851, -0.7512259483337402 ], [ 1.8076105117797852, -0.627212405204773, -1.2296112775802612 ], [ 0.8567559719085693, -0.9687187671661377, 1.0995808839797974 ], [ 1.224444031715393, 0.7199432253837585, 1.4562398195266724 ], [ -1.3840723037719727, 2.0175669193267822, -0.9875933527946472 ], [ 0.30353134870529175, 1.7811764478683472, -1.4821758270263672 ], [ -0.0670134425163269, 2.565661907196045, 0.0767417699098587 ], [ -1.9406145811080933, 1.3203643560409546, 1.338683843612671 ], [ -1.141772747039795, -0.06465534120798111, 2.0865659713745117 ], [ -3.4621267318725586, -0.8876429200172424, 0.8712100982666016 ], [ -2.3643717765808105, -1.741536259651184, -1.3905693292617798 ] ]
[ false, false, false ]
C8H14O
C8H14O
A14B8C
[ "C", "H", "O" ]
[ 0.34782608695652173, 0.6086956521739131, 0.043478260869565216 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
23
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_023__ix_4506" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/4212/MD_4381738315732831033794212.json
null
{"cm5-atomic-charges": [-0.2558639943599701, -0.1757889986038208, -0.1686979979276657, 0.08874800056219101, -0.2512420117855072, -0.16365300118923187, -0.16674500703811646, -0.0035359999164938927, -0.24172399938106537, 0.08489199727773666, 0.0869550034403801, 0.08842799812555313, 0.08733200281858444, 0.09442199766635895, 0.09576400369405746, 0.09178800135850906, 0.0955749973654747, 0.09607300162315369, 0.09160400182008743, 0.09379299730062485, 0.09298200160264969, 0.10802199691534042, 0.13104300200939178, 0.00016900000628083944], "hirshfeld-atomic-charges": [-0.10611499845981598, -0.06493599712848663, -0.06603299826383591, 0.09394200146198273, -0.10915199667215347, -0.06639000028371811, -0.11036200076341629, 0.024607999250292778, -0.1624480038881302, 0.03389599919319153, 0.035868000239133835, 0.03766399994492531, 0.03206700086593628, 0.03624600172042847, 0.03693800047039986, 0.036072999238967896, 0.041127998381853104, 0.04140400141477585, 0.03957400098443031, 0.03826899826526642, 0.037404000759124756, 0.052616000175476074, 0.06790799647569656, 0.00016900000628083944], "hirshfeld-atomic-dipoles": [[-0.007548999972641468, 0.0028750000055879354, -0.010214000009000301], [0.01129200030118227, -0.008461999706923962, 0.011402999982237816], [0.011859999969601631, 0.009770999662578106, -0.009291999973356724], [-0.014267000369727612, -0.04528199881315231, -0.044084999710321426], [0.005630000028759241, 0.010769999586045742, 0.002974000060930848], [0.00317199993878603, 0.010366000235080719, 0.01882999949157238], [-0.07433000206947327, 0.033080000430345535, 0.11665099859237671], [0.08627399802207947, -0.05249299854040146, -0.15175700187683105], [-0.04424700140953064, 0.039666999131441116, 0.09229599684476852], [0.0465719997882843, 0.08168700337409973, 0.1126750037074089], [-0.02048799954354763, -0.13989700376987457, 0.04571500048041344], [0.11121000349521637, -0.001303000026382506, -0.10373000055551529], [0.036100998520851135, 0.12849199771881104, -0.04823499917984009], [-0.020591000095009804, -0.08350300043821335, -0.11624599993228912], [-0.01130599994212389, -0.13235700130462646, 0.0599370002746582], [0.035420000553131104, 0.0915760025382042, 0.10450799763202667], [-0.1360889971256256, 0.04140999913215637, -0.05462399870157242], [0.08752000331878662, 0.009916000068187714, -0.12313400208950043], [0.04181300103664398, 0.1098880022764206, 0.09263800084590912], [-0.0606050007045269, 0.13000300526618958, 0.03602999821305275], [0.041843000799417496, -0.049685999751091, 0.1313360035419464], [-0.1498659998178482, -0.04355499893426895, 0.06395599991083145], [-0.06176299974322319, -0.1076119989156723, -0.11315199732780457], [-0.08239399641752243, 0.03535100072622299, 0.11448299884796143]], "hash": "4381738315732831033794212492038145926314473852236420600093597557363729934768300244540900885926295344951230887862347435130182686609452932660988539446405231", "id": "MD_4381738315732831033794212"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921088040636512201217655
4921088040636512201217655157629003952940430200139838541406956157738379262599466633795756890447761205369512823549115811994096048284349184137708606901332471
2025-04-16T17:19:41
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-10,383.399105
[ [ -0.9586107917602861, 1.1588263833781591, -0.11873319686407748 ], [ 1.1607925619567765, -0.06406881242652429, 1.4102402676993588 ], [ 0.7903323225340281, 0.12993544001411808, -1.0268812642501302 ], [ 0.9903248994646997, -0.2782086681646216, 0.7055554179709715 ], [ -0.7627028301960206, -0.09709689479109275, -0.07113886585543726 ], [ -1.2480658118321157, 1.1034758613100792, -0.7989586826904471 ], [ 0.6759692758637088, -0.5683615468093451, 0.16840129203097634 ], [ -2.2103916227999276, -1.336797780502377, 1.1151455102991426 ], [ 0.427936699681732, 0.5658710809751796, -0.7584524236837427 ], [ 1.7380753044760522, -0.03992245787433186, -0.060404915534652465 ], [ 0.18005704061595665, -0.3892584768604706, -0.5254197139926202 ], [ -0.5565511958267202, 0.0897281410655094, -0.2751246791515632 ], [ -0.22716602957593027, -0.27412227881774903, 0.2357712540222214 ] ]
[]
null
null
null
null
null
null
2.813611
1.28685
null
CO_4735846361364038801057409
47358463613640388010574092345216848078428670547048337152470217589412922610622946168933496671036603525776844564859586207700261286949826084615477045828006
8339150993444243170902758130133478508156486954433598060757418908333550515307648140423787411540733676222758738787968849748710925036818982122047701342649194
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.3001704216003418, 1.5148885250091553, 0.3127998113632202 ], [ -0.33845797181129456, 0.1329554319381714, -0.3032973110675812 ], [ 0.5681728720664978, -0.7010807394981384, 0.49413320422172546 ], [ 1.8753316402435303, -0.5283434987068176, 0.24117784202098846 ], [ 2.3989923000335693, 0.20412202179431915, -0.5609319806098938 ], [ -1.5975799560546875, -0.6762823462486267, -0.16588498651981354 ], [ -2.7025506496429443, -0.17654331028461456, -0.09743255376815796 ], [ 0.6095385551452637, 2.156160354614258, -0.104780413210392 ], [ -0.28073057532310486, 1.3347092866897583, 1.4180809259414673 ], [ -1.3491182327270508, 1.9549981355667114, 0.13606521487236023 ], [ -0.013094569556415081, 0.18873876333236694, -1.33358895778656 ], [ 2.4903311729431152, -1.1489747762680054, 0.9375553727149963 ], [ -1.4085817337036133, -1.7569241523742676, -0.24825364351272583 ] ]
[ false, false, false ]
C4H6O3
C4H6O3
A6B4C3
[ "C", "H", "O" ]
[ 0.3076923076923077, 0.46153846153846156, 0.23076923076923078 ]
[ 6, 6, 8, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1 ]
13
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_013__ix_953" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/5354/MD_8712781610691934755415354.json
null
{"cm5-atomic-charges": [-0.23177100718021393, 0.010919000022113323, -0.22113800048828125, 0.2228579968214035, -0.3322699964046478, 0.14050999283790588, -0.2907220125198364, 0.10739599913358688, 0.09861700236797333, 0.09947200119495392, 0.13426999747753143, 0.13764600455760956, 0.12421199679374695, -9.999999974752427e-07], "hirshfeld-atomic-charges": [-0.10792899876832962, 0.05137699842453003, -0.13727499544620514, 0.20646700263023376, -0.2759679853916168, 0.15341700613498688, -0.2356559932231903, 0.0629659965634346, 0.043675001710653305, 0.04978200048208237, 0.06304100155830383, 0.06858699768781662, 0.05751600116491318, -9.999999974752427e-07], "hirshfeld-atomic-dipoles": [[0.006874999962747097, 0.020597999915480614, -0.016870999708771706], [0.020704999566078186, -0.04333300143480301, -0.002841999987140298], [-0.0024590000975877047, 0.07347600162029266, -0.06981299817562103], [-0.059115998446941376, -0.029121000319719315, 0.0227269995957613], [-0.020075999200344086, -0.01655600033700466, 0.025394000113010406], [0.00816699955612421, -0.02912900038063526, 0.011572999879717827], [0.03857899829745293, -0.003754999954253435, -0.00509499991312623], [0.10853900015354156, 0.0960879996418953, -0.05588100105524063], [-0.011417999863624573, -0.018261000514030457, 0.15580099821090698], [-0.12835100293159485, 0.06681200116872787, -0.017395000904798508], [0.01868399977684021, 0.015162000432610512, -0.16275200247764587], [0.0943949967622757, -0.07926200330257416, 0.091218002140522], [0.008600999601185322, -0.1401119977235794, -0.02163900062441826], [0.083126001060009, -0.08739399909973145, -0.04557500034570694]], "hash": "8712781610691934755415354790899439344588001695256466529706895107287344603796000160432464270310600662217246523152646653914077224302128708997548264108994728", "id": "MD_8712781610691934755415354"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921533521073240158533124
4921533521073240158533124442532092321795352570900378614241466103552264838232187220156059114907774492185322141580633724212736018263253574575031111542486308
2025-04-16T20:10:30
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-16,934.121963
[ [ -5.368332508874952, -1.3179103625323523, 4.4440319185187285 ], [ -0.8010499522345222, -2.7820017840096107, 1.1275299213606862 ], [ -1.032807474081258, 2.7167191001063915, -2.803687732193076 ], [ 0.9599369181866355, -0.1665482300496683, -1.4442744377428536 ], [ 0.512683142465923, 1.1019067502449926, -0.15062991051492633 ], [ -1.2200094491087423, 1.655012673265388, -1.9766176933847979 ], [ 2.714229850715974, 2.5671561248003885, 2.6939022647181905 ], [ 4.3272139869938835, -0.43953138532480185, 0.583404394312642 ], [ -4.68799619995459, -0.8288659152621237, -0.8949975755313939 ], [ -1.2630613193995386, -1.787740067093932, 3.3116825483973074 ], [ -0.09021754426231508, -0.3175773748685523, 1.7885155499835188 ], [ -1.9636875045614848, 2.925389685367632, -0.7038025732147247 ], [ 3.2984162156181944, 2.091625151130817, -4.101608680089692 ], [ -0.28226649642598556, -0.7179879292457322, -0.6069131834530416 ], [ 3.221603064164788, 0.5703980763847434, 1.4395008083633074 ], [ 0.8519345545062376, -0.8786275878986238, 0.06834374421874989 ], [ -2.153668039850874, -2.1539409287317586, -0.7108447181295149 ], [ 2.623798408758926, 0.7462813971297256, -1.344469384371793 ], [ 0.35328017628129743, -2.98375729204261, -0.7190649381294465 ] ]
[]
null
null
null
null
null
null
7.092623
3.367389
null
CO_1189870325881157024642381
11898703258811570246423811356757553915090927928167426337118187725119639718033857635841898573515095722471703963032187115016127331410797954907872333021724419
3082429540371336758064387956769313128885185572763348108923455841051404545862633171208842669555014501075808329856021209617336543909701494097302410659799535
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 3.1551759243011475, -0.8798663020133972, -1.0045630931854248 ], [ 2.054234027862549, 0.1380450278520584, -0.8083314299583435 ], [ 1.447594165802002, 0.09647729992866516, 0.7738397717475891 ], [ 0.5106605291366577, -0.8459779620170593, 1.3204200267791748 ], [ -0.5690080523490906, -0.8809191584587097, 0.463192880153656 ], [ -1.2983551025390625, -1.990538239479065, 0.3376922905445099 ], [ -2.2779886722564697, -1.4899553060531616, -0.5087853670120239 ], [ -2.2568254470825195, -0.14914610981941223, -0.7579419016838074 ], [ -0.9858026504516602, 0.22656302154064178, -0.20442430675029755 ], [ -0.3911518156528473, 1.6205642223358154, -0.142012819647789 ], [ -1.2773730754852295, 2.701300859451294, -0.1881849318742752 ], [ 0.8199276924133301, 1.379988670349121, 0.6672642827033997 ], [ 2.616668462753296, -1.5646847486495972, -0.19520653784275055 ], [ 2.4713528156280518, 1.1642768383026123, -0.8035727739334106 ], [ 1.0358573198318481, -0.03852415457367897, -1.5025023221969604 ], [ 2.1123270988464355, 0.3517138361930847, 1.5843247175216675 ], [ -3.1255037784576416, -1.976566195487976, -0.784842848777771 ], [ -2.4111950397491455, 2.361638307571411, -0.06747753918170929 ], [ -1.1333718299865723, 3.8552441596984863, 0.07110022753477097 ] ]
[ false, false, false ]
C6H7N3O3
C6H7N3O3
A7B6C3D3
[ "C", "H", "N", "O" ]
[ 0.3157894736842105, 0.3684210526315789, 0.15789473684210525, 0.15789473684210525 ]
[ 8, 6, 6, 8, 7, 7, 6, 7, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_019__ix_4269" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7853/MD_1294865463602158899597853.json
null
{"cm5-atomic-charges": [-0.3901419937610626, -0.057787999510765076, 0.11597300320863724, -0.08826400339603424, -0.05757899954915047, -0.2529419958591461, 0.1564369946718216, -0.3854070007801056, 0.21718700230121613, 0.092958003282547, -0.1675640046596527, -0.25116100907325745, 0.28391098976135254, 0.12416800111532211, 0.10249199718236923, 0.16063199937343597, 0.15585200488567352, 0.12386699765920639, 0.11742199957370758, 4.999999873689376e-05], "hirshfeld-atomic-charges": [-0.262035995721817, 0.007236000150442123, 0.12243399769067764, -0.08338099718093872, 0.07849500328302383, -0.1643889993429184, 0.06422200053930283, -0.2324330061674118, 0.07916499674320221, 0.07434599846601486, -0.09536799788475037, -0.17838799953460693, 0.1765419989824295, 0.05819899961352348, 0.05108200013637543, 0.0784360021352768, 0.07081600278615952, 0.07768800109624863, 0.07738400250673294, 4.999999873689376e-05], "hirshfeld-atomic-dipoles": [[-0.09068100154399872, 0.03790700063109398, 0.04899900034070015], [0.08114899694919586, -0.030733000487089157, -0.0441260002553463], [-0.047322001308202744, -0.049880001693964005, 0.049851998686790466], [-0.031651001423597336, 0.05085200071334839, -0.08716300129890442], [0.09626799821853638, -0.02639799937605858, 0.08537700027227402], [-0.014402000233530998, 0.14559200406074524, -0.0445219986140728], [-0.04821300134062767, -0.08111400157213211, -0.03806300088763237], [0.08157499879598618, -0.07354900240898132, 0.09888099879026413], [0.03471900150179863, 0.0232900008559227, -7.599999662488699e-05], [0.1776849925518036, -0.031615000218153, -0.016272999346256256], [-0.03384200111031532, 0.08325699716806412, -0.009992999956011772], [-0.0300929993391037, -0.09150400012731552, -0.07317700237035751], [-0.06586000323295593, -0.11466699838638306, 0.11548800021409988], [0.08674400299787521, 0.14896200597286224, -0.009297999553382397], [-0.09141899645328522, -0.021595999598503113, -0.08772599697113037], [0.11414899677038193, 0.04596199840307236, 0.13988900184631348], [-0.15427400171756744, -0.08055800199508667, -0.05116700008511543], [-0.15850800275802612, -0.021886000409722328, 0.04419400170445442], [0.00417400011792779, 0.16694499552249908, 0.04041900113224983], [-0.08980199694633484, 0.07926800101995468, 0.1615159958600998]], "hash": "12948654636021588995978532991467786555239773832475346699008989126041422852917785813859034755977596291564966760080200237628280235492100392113341496297946577", "id": "MD_1294865463602158899597853"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921536914252326247225006
4921536914252326247225006545371836193760775060581921112536331285015741254217443656009058441339335691186668097451384259193825420654744121731785311036341657
2025-04-16T20:51:24
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-34,562.437799
[ [ 0.6031843271978778, 0.12675791154532554, -0.09880597925062089 ], [ -0.13202157768612968, -2.210511239768518, 2.076770142816331 ], [ -1.2275937731392128, 0.5302410381041338, -2.4117152933022545 ], [ -0.8107982790081891, -2.1123211168437326, -0.8131976129315392 ], [ -1.2568818865281246, 3.0556600655650907, 0.024076070079679115 ], [ 1.7641728886536108, -2.269005356593326, 1.2483184266505276 ], [ 0.077822888463578, -0.0022175522046695155, 0.9657422946054253 ], [ 0.8973950847891214, -1.8696606603655004, -0.4215070088516687 ], [ 0.7294231087022969, -0.24612248072867488, -1.1493103466752748 ], [ 1.3782382683078305, 0.8062647452134777, -2.8735124143120894 ], [ -1.034389763286952, -1.0005618818291186, 0.7774397420966022 ], [ 0.5085825612753194, 0.4927568308496332, -0.17047357998406118 ], [ -0.3161337602501726, 1.1541486503141094, -1.6346279144114308 ], [ 0.34055924112528235, -0.11215807764963857, 1.5488562629731437 ], [ -0.32000742399654875, 0.6458634588501106, 0.3262382262737533 ], [ 0.15574283900124478, 0.5206142036498355, -0.0029867620142231327 ], [ 0.26563269255528743, 0.3264074386676674, -0.8433406835349313 ], [ 0.05540517333773323, 0.7416268778672075, -0.5651081173191698 ], [ -0.6436730491405434, -0.14877964888849735, 0.1810569066919617 ], [ 0.5566829772327938, 0.9863594955856338, 0.5894660855662449 ], [ -1.0995240410528702, 0.5730694882264792, 0.9886758072231576 ], [ -0.3089132289281994, -0.5408395576876, 1.4323605876713048 ], [ -0.18290507755569815, 0.5524071267721123, 0.8255850144172977 ] ]
[]
null
null
null
null
null
null
3.304147
1.666349
null
CO_2038051392031913834371559
2038051392031913834371559272056123686514034234537453357990904070465957669752149731040977471071285009412806876518970493198624262267580246386625883789661944
11303802489119804928430580944922760210144117835252470171752421452999580650014443037498903295533590689891516643613533336742202539724331164190473295387748608
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -3.7325451374053955, -0.13977111876010895, -0.048149224370718 ], [ -2.1562414169311523, -1.0160191059112549, -0.20258642733097076 ], [ -0.923088788986206, -0.18843631446361542, -0.5537532567977905 ], [ 0.3753386437892914, -1.0068634748458862, -0.6154504418373108 ], [ 1.3103148937225342, -0.33289065957069397, 0.3275721073150635 ], [ 2.444673538208008, -1.1512653827667236, 0.6559590697288513 ], [ 3.1863529682159424, -1.3098455667495728, -0.529676616191864 ], [ 0.3102819323539734, 0.15292996168136597, 1.4311424493789673 ], [ -0.6580584645271301, 0.8670960068702698, 0.5258334279060364 ], [ 0.14154039323329926, 1.9959274530410767, -0.058757297694683075 ], [ 1.8677361011505127, 1.329142451286316, -0.43791860342025757 ], [ -2.4025771617889404, -1.8531721830368042, -0.8787019848823547 ], [ -1.9915937185287476, -1.5591192245483398, 0.8229753971099854 ], [ -1.1404435634613037, 0.24446192383766174, -1.598093867301941 ], [ 0.8085601329803467, -1.228560209274292, -1.6112037897109985 ], [ 0.16098129749298096, -2.036006212234497, -0.220170259475708 ], [ 3.039194107055664, -0.783046305179596, 1.5179495811462402 ], [ 2.1321523189544678, -2.1791813373565674, 1.0063692331314087 ], [ -0.05978533253073692, -0.7664843797683716, 1.8823575973510742 ], [ 0.7462443113327026, 0.6973851919174194, 2.232999086380005 ], [ -1.5823854207992554, 1.2032043933868408, 0.906407356262207 ], [ -0.17386937141418457, 2.378920793533325, -1.0855861902236938 ], [ 0.28727099299430847, 2.8571667671203613, 0.557263970375061 ] ]
[ false, false, false ]
C8H12ClFS
C8ClFH12S
A12B8CDE
[ "C", "Cl", "F", "H", "S" ]
[ 0.34782608695652173, 0.043478260869565216, 0.043478260869565216, 0.5217391304347826, 0.043478260869565216 ]
[ 17, 6, 6, 6, 6, 6, 9, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
23
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_023__ix_531" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/0693/MD_1067979738542382121090693.json
null
{"cm5-atomic-charges": [-0.1464329957962036, -0.08875899761915207, -0.08150199800729752, -0.16643500328063965, -0.02924099937081337, -0.08021199703216553, -0.12014299631118774, -0.1689790040254593, -0.0990620031952858, -0.16134800016880035, -0.06813199818134308, 0.10788100212812424, 0.09486900269985199, 0.09827200323343277, 0.10623099654912949, 0.08755599707365036, 0.10749100148677826, 0.0998539999127388, 0.09528400003910065, 0.10593999922275543, 0.1093669980764389, 0.09666399657726288, 0.10106600075960159, 0.0002280000044265762], "hirshfeld-atomic-charges": [-0.13664400577545166, 0.0035470000002533197, -0.02263600006699562, -0.06801900267601013, 0.0027620000764727592, 0.0284659992903471, -0.1294800043106079, -0.062463000416755676, -0.03015200048685074, -0.053668998181819916, -0.07717200368642807, 0.05412999913096428, 0.047534000128507614, 0.04538699984550476, 0.05149500072002411, 0.03242399916052818, 0.05341299995779991, 0.047200001776218414, 0.036727000027894974, 0.046185001730918884, 0.043490998446941376, 0.045598000288009644, 0.042103998363018036, 0.0002280000044265762], "hirshfeld-atomic-dipoles": [[0.023887999355793, -0.005367000121623278, 0.003444999922066927], [-0.029178999364376068, 0.04288699850440025, -0.019300000742077827], [5.900000178371556e-05, -0.013035000301897526, 0.0008779999916441739], [-0.015273000113666058, -0.008174999617040157, -0.028064999729394913], [0.01386099960654974, 0.0009960000170394778, 0.01937600038945675], [0.06370700150728226, -0.030043000355362892, -0.023874999955296516], [-0.040630001574754715, 0.006252000108361244, 0.051284000277519226], [-0.0145650003105402, 0.01405400037765503, 0.04703700169920921], [-0.03747300058603287, 0.02879299968481064, 0.0339680016040802], [-0.02597000077366829, 0.007815999910235405, 0.025282999500632286], [-0.12203600257635117, -0.018324999138712883, 0.033539000898599625], [-0.034706998616456985, -0.12889699637889862, -0.0983470007777214], [0.016395000740885735, -0.07478500157594681, 0.1181270033121109], [-0.02595899999141693, 0.04049000144004822, -0.13730700314044952], [0.05123699828982353, -0.05104000121355057, -0.1461939960718155], [-0.021757999435067177, -0.12599800527095795, 0.036212000995874405], [0.07545500248670578, 0.03195299953222275, 0.1285340040922165], [-0.030034000054001808, -0.12474499642848969, 0.05688700079917908], [-0.036316998302936554, -0.11682099848985672, 0.07321300357580185], [0.05390800163149834, 0.07406900078058243, 0.13628199696540833], [-0.11188499629497528, 0.06402400135993958, 0.06073800101876259], [-0.04385799914598465, 0.06687399744987488, -0.13177700340747833], [0.009716000407934189, 0.13997399806976318, 0.09185799956321716], [-0.2814190089702606, -0.17904800176620483, 0.3317970037460327]], "hash": "10679797385423821210906931998928668250239790148286208084848687429266303848330286717434181509858216944636999536052486721669907296125283744579562053034906099", "id": "MD_1067979738542382121090693"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921118220330722341212164
4921118220330722341212164807760715539318360882618245229347165232921130075926288535200785083627226692934007135856539395664213369133624566949549527230260665
2025-04-16T18:52:09
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-208,289.473555
[ [ -0.4579682629415234, 0.08538309269535033, -2.896543546540628 ], [ 2.5252863337220717, 0.408248278845983, -0.739271386603955 ], [ -1.5039731379894867, -0.5613207703937718, 0.6059595929246309 ], [ 0.6716325018452965, 0.5368872305788291, 1.7104518943567866 ], [ -0.6200128634386277, -0.658259426127264, 0.9806444401151606 ], [ -0.0966318521474771, 0.28447738293865044, -0.014469028178869909 ], [ -0.45255483483549, 0.1458115768276275, 1.8166218882708878 ], [ -1.671540697215134, 1.0133056506479938, -2.0565386558746686 ], [ -0.364488260895588, -2.6062445172480535, 0.432210218625229 ], [ 0.626636501018822, 0.6380818175066231, -0.27305386106800766 ], [ -0.6690810110830877, 0.11457091916711121, 0.710128486187505 ], [ -0.9858448385097605, 0.07928736002372662, -0.47438336036329554 ], [ -0.5062434413175138, -0.3145327175366912, 0.8939428174312436 ], [ 1.3721610167112797, 0.9287468949971451, 0.48859654254504703 ], [ 0.23623940746729774, -0.8024572762810754, -0.9198801351449541 ], [ 0.2095446507796013, -0.5555182323437282, 1.102450601970827 ], [ 0.24505140200823392, 0.05624709179578569, -0.8928154781874404 ], [ 0.8353270562315981, -0.5027656793260763, -0.2472586138470756 ], [ -0.08070392143999408, 0.008415170157763866, -0.46210118126177113 ], [ -0.023376804993701285, -0.24869001334281537, 0.16639827801510346 ], [ -0.1984706664172796, 1.941928164271868, 0.9796556740883595 ], [ 1.4262578921263507, 0.7057141638801341, -1.0753948656008012 ], [ -0.5480446553795157, -0.8858449513983357, -0.026351977728170037 ], [ 0.48462176191208756, -0.07110697222090964, -0.21955595748611922 ], [ -3.1410128548726886, -0.15747582784755734, -0.040826367446217336 ], [ 1.3235407737920013, 0.014306859437754024, -0.6683816572980865 ], [ -1.867380031077929, -1.0567844926944683, -0.7901961315193666 ], [ 0.5611798149744293, -1.1048345276066975, 1.7968311594473854 ], [ -0.11339980061965575, 0.01696049187704781, -0.15714567741147592 ], [ 0.5974447401118125, 0.08452408066837544, 0.042531425603651266 ], [ 0.4491429128619332, -0.07395478107744834, -0.4607447957971809 ], [ 1.3062858233322912, 0.8255924651352565, 0.21920118673542235 ], [ -0.14115305343777093, -0.7161072058404377, 0.031430327850594374 ], [ 0.7676099642769505, 0.061183509225699866, 1.1560036256600634 ], [ -0.40808139796925336, 0.43446778616673765, 0.19645242151197395 ], [ 0.3709997829103074, 1.066450354719027, 0.25471799896755715 ], [ 0.3862275552059349, -0.31627058482928627, -0.4806652279353536 ], [ -1.0595778530219784, 1.1730779342231406, -0.4209373837239157 ], [ 0.30252966159026184, 0.026360606876010044, -0.5686594741573837 ], [ -0.7831946867849907, -0.3337593459144647, 0.5270473157279411 ], [ -1.6640994066954096, 0.139819007455768, 0.5916067731375976 ], [ 1.222056622566939, 2.15141903810076, -0.15633731252681604 ], [ 0.19361690380580943, -0.16222280950624077, 0.24252092024326255 ], [ -0.941445756767643, -0.8708237971418847, 0.6117610159012384 ], [ -1.2246381189416076, -2.2383187383750367, -0.3243296260325587 ], [ 0.49995954633920836, 1.7152562389409793, 0.3951896284943264 ], [ 0.12278320694010031, 0.5549068679898593, -1.0031117506663296 ], [ 0.4001409600314471, 1.2126682110873213, -0.7091934971114131 ], [ 0.5625760896569348, -1.6684344067333554, 1.3294775261356153 ], [ -0.29836402600169853, 1.3757465860299167, -0.660311718786235 ], [ 0.4322666818892159, -0.9456475562151422, 0.5052265450290315 ], [ 0.05169516879284696, -0.18607331796962032, -0.18067769302469597 ], [ 1.4967375278335493, 0.5949345577518921, -0.3658376518086251 ], [ 0.22217990267909046, -0.0019273066276258683, -0.10047303938002952 ], [ 0.909530935844748, -0.06875686625550147, 0.15255542692699672 ], [ 0.47587847110035625, 0.11975976134610147, -0.05314054788822623 ], [ 0.0104641112607823, 0.5690087455686348, 0.4357672522009353 ], [ -0.1851026465435762, -1.0514359922735044, -0.06039151564648681 ], [ -0.296354156818452, 0.1418386968880248, -0.6687216533257563 ], [ -0.6147322811269478, -0.09326747918606362, 0.3448689999554496 ], [ -2.2263738689879045, -0.8162894074586496, -0.4067972641948008 ], [ -0.11287631165531757, 0.7211920420789423, -1.6149408874174769 ], [ 1.3293020541249128, -1.6473028527882105, 1.5286717104861058 ], [ 0.873498959685178, -0.48033856210375975, 0.7089415412000317 ], [ -2.059699179473562, 0.05623023898135513, -1.2230903970124298 ], [ -0.23070532334697283, -0.6189748314400175, 0.7745282346700316 ], [ 1.0726779384888139, 0.2664976600881137, -0.9358399784938984 ], [ -0.11904564550936227, 2.009529389959483, -1.9918808185768624 ], [ 0.36999284625501494, -0.18395078835546994, -0.09307320298241749 ], [ 1.4259657428861168, -0.4859051100666193, 1.717654052309644 ], [ 0.0425909711586985, 0.49482214959374293, -0.11690304457336377 ], [ 0.6018104553544048, -0.13696151773439852, 0.4173624076029209 ], [ 0.03696846044776932, 0.3601225203104176, 0.42901426610216425 ], [ 0.10365761942117592, -0.44062618469833603, -0.05265504744844657 ], [ -0.23275173652782669, -0.46289592451070705, 0.0820615867047779 ], [ -0.22171141978049896, -0.28964430378759193, 0.9354723083709532 ], [ -0.31927700021080796, -0.23256812954955688, 1.0440812720005388 ], [ 0.7972523162224193, -1.484760118576148, 0.44402173536644607 ], [ 0.18795742460908993, 0.21959751931418858, 0.014618078968001401 ], [ -1.6713604607997503, 1.3145690956665135, -2.304888419764033 ], [ 0.7740243735324249, 0.39895041639788487, 0.8562878012004091 ], [ 2.2939671877911554, 1.7574041901564232, -1.0212053377202295 ], [ -1.678465303252738, -0.40435398624104074, 1.2485059617284013 ], [ -0.6688152688092247, 1.4784511344455327, 0.761362461240784 ], [ 0.48468932522527836, 0.500469540380713, 0.07094571739651617 ], [ 0.5333040434625329, 0.31165881849600774, -1.4373494262240003 ], [ 0.2285147108967808, 0.06333554393639276, 0.19606452801171204 ], [ 1.4696264432729729, -2.360372243792872, -1.3186666864329022 ], [ -1.3286538923476556, 0.5465115307753183, -0.37053705277694254 ], [ -0.2586696418267195, -0.6718534384410945, 0.09500207728608495 ], [ -0.903426618374796, -1.3514215631343598, -0.006120012841323865 ], [ 0.8434649128527337, 0.016962977033611867, 0.048507313223482305 ], [ -0.48320805153585533, 0.04288085540601545, -0.15876200169954624 ], [ 0.2577469439010017, -0.7001304843344849, -0.07134704879881086 ], [ -1.8830693170631727, 1.1898152878679187, 0.39932723519152097 ], [ 0.06345878489364964, 1.0510957935052099, 1.371008740370635 ], [ -1.660371412087901, -0.5767623580207537, 0.03898906221283742 ], [ 0.5117549452007595, -0.3342927058129693, -1.0041547498102457 ], [ -0.9413137726209446, -0.650485488927516, 1.0491268779281584 ], [ 1.2268996906104546, 0.35790788309619526, -0.2994122964018575 ], [ -0.08008466920869428, 0.8599444311080133, 2.337272990714424 ], [ 0.7704801633012327, 0.5083172244827059, -2.609234333240926 ], [ -2.017458170311367, -1.2482958210708703, -0.0671999956556328 ], [ 0.5766443629771617, -1.4479101853661107, 1.9259084110683165 ], [ 0.401709032050832, 0.25429824984663474, 0.9607034804887342 ], [ -0.7314293285542983, 0.4173241656525815, -1.0096525687013223 ], [ -0.2566930474485065, 0.09526242792645903, -0.4469090152883616 ], [ 1.6049611829058386, 0.25670716326450327, 3.806277628491354 ], [ -0.9945154468075266, -1.5366985159300464, -1.0569698989957825 ], [ -0.5127863374439098, 1.1463787172417, -1.1251799547794576 ], [ 1.4844771940343395, 0.1078112426277241, -0.41890141168523537 ], [ -0.12829984269540953, -0.8855233033972039, 0.21313214613417306 ], [ 0.4138295761892916, 0.18950382872420696, 0.18795072149718484 ], [ -0.3675658635789675, -0.16946421044127197, -0.4520778875158161 ], [ -0.15669973673609644, -0.034597823826285116, -0.19345383698708243 ], [ 0.7249120284317742, 0.6422986704455085, -1.085251405182917 ], [ -0.3664208098730787, 0.09676141607796769, 0.26374867461484114 ], [ -0.14700609924595004, -0.47117443244024815, -1.386034050809893 ], [ 0.7387435513874742, 0.0898359737352869, 0.7667865332296155 ], [ -0.13106394501651342, 0.27887946086411414, 0.007206798812470108 ], [ -2.476584386331028, 1.1132930692109977, -2.0545937650616475 ], [ 1.013910121820622, -2.086481216000204, 0.574546504362783 ], [ 0.2740639655455615, 0.17384592952192882, -1.2204703799190626 ], [ -0.32395526546899744, 0.6027770212827982, 0.3908852929758706 ], [ 0.20993909533629973, 0.2757753498440514, 1.49186171717914 ], [ 0.6055039333705534, -0.6053510669395081, 0.07095562000890525 ], [ -0.5678573815608013, -0.41568219467548306, -0.30539040783291604 ], [ 1.185861947056024, 1.4340774966518186, -1.5314282733902276 ], [ 0.7907386654311402, 0.31437827986580424, -0.32908176490588364 ], [ 0.976289774236616, 0.37949291713370176, -0.04406714782210293 ], [ -1.1536073328460843, 1.024350250291019, 0.04016152074910944 ], [ -0.36238756391246313, -0.570987646121454, 0.023911687030802525 ], [ 0.6155495285852286, -0.37953607554419083, 0.0802112363793256 ], [ 0.03384482930693196, -0.5919814884972521, 0.5986304179703812 ], [ -0.39380597441571014, 0.33777918565127013, 0.18304221891703798 ], [ 0.1802330955059553, 0.1998130247648964, -0.6018506993684134 ], [ -0.21051101396736996, -0.8224474005089986, -0.04694302358387748 ], [ 0.3839510314160141, -0.1846234564057412, 0.7270815558569944 ], [ -1.1940771999106499, 0.30726722848118443, 0.2581304531352539 ], [ -1.287392931365399, 2.3960410101232408, 1.1301446671978104 ], [ -1.0427805895225928, -0.912151763900614, -0.7581525702997691 ], [ 0.3409138598205107, -0.713016729127388, 0.7782133496354101 ], [ -0.23786845372956977, -0.015154343759519736, 0.0942729459718268 ], [ 1.0355433574416577, 0.06153074689505918, -1.2888637132274923 ], [ -0.3058870970209229, -0.4729224621066577, 0.44450537312673605 ], [ -1.2108714223006645, -0.5300472180668934, -0.15014314294624212 ], [ -0.31130389568984235, 0.9942306976000953, 1.208077048270031 ], [ 1.4504288321471137, -0.2375304597655692, -0.902540337733795 ], [ 1.4434426943299048, -1.2675508077935276, 0.5578227850250177 ], [ 0.2480242384737849, 0.8426361091788434, -0.07056121346607394 ], [ -0.7000581059314568, 0.28166349512288663, -0.23223697808164087 ], [ -0.14275002866746872, 0.08895440681381096, 0.3402027470792753 ], [ 0.940696630159271, -0.9970352086619654, 0.5313535772823318 ], [ -0.03377701890360478, 0.39221800847252375, 0.4219961966365606 ], [ -0.15988798511542152, 1.0461552072211997, 0.3330700531329657 ], [ 0.7805833368533308, -0.6448306474225872, -1.2303170865808792 ], [ 0.7308460944621105, 0.6015473487086633, -0.699331584902742 ], [ -0.08161382136377583, -1.0867128609762728, -0.32978682077095534 ], [ -1.7343079781873463, -0.6687541931960252, -0.19333757791008965 ], [ 0.014680377360593773, 0.5488115217925514, 1.5915077205301011 ], [ 1.2992206166714382, -0.9921391239450832, 0.32125906858588854 ], [ -0.5220551826400938, 2.137012086566924, -0.6702670944229059 ], [ 0.4579465190095212, 0.010427727238199179, 1.0737875379279533 ], [ -0.5755450526247272, 0.36776381445643685, -0.6374212885512575 ], [ -0.862980066482074, 0.11813561887269006, 1.1619752493911306 ], [ -0.687893516392275, -2.789927725992749, -0.21388877414566004 ], [ 0.49105142739957275, 2.302904602751064, -0.3634706803574973 ], [ 1.2406761188013846, 0.679463662586374, 0.5363668967654633 ], [ -0.4637238158517861, 0.784276713499167, -0.16254458422026308 ], [ 0.4415823094845559, -0.8025865741144961, -0.6722996198709659 ], [ 0.20172812537737136, -0.22437330281287252, -0.16843953398131575 ], [ 0.6236359397728394, 0.39532964623827954, -0.6459954429968089 ], [ -1.1440847070728963, -0.878424745903583, -0.18504036715791738 ], [ 0.6987131246270076, 0.8397769595186089, 0.7995644716771361 ], [ -1.1400724701095182, -0.28826936755583904, 0.3294334692046315 ], [ 0.9144155657163331, 0.07994818675438482, -2.2099145741099413 ], [ 0.30003476080493036, 0.7413931179268954, 0.23947613619851102 ], [ 0.04248704758159154, -0.3941516978660285, 0.09528742204410134 ], [ 0.6326420331193751, 0.29904074886446436, -0.27680980853915077 ], [ 0.012029222950263953, -1.107614912534225, 0.5796590653817191 ], [ -1.0881760400649387, -0.6959944235345539, -0.4724921958158276 ], [ -0.47410976189022436, -2.8416527388391204, -0.005140851255641436 ], [ 0.7922173034924418, 0.7212867219506905, 1.6837564280769037 ], [ -0.4518564947536125, 0.8998546326780159, -0.4110084403961938 ], [ 0.07606970158252686, 0.35654123388747816, 0.05953911169674917 ], [ -0.2907780040184959, 0.8406447400776033, 0.8840130884836008 ], [ 0.4207584904651709, 0.32925411977948105, 0.15251158426689918 ], [ -0.8158750056217045, 0.9700930070417877, -1.906666501115954 ], [ -0.5948224421864171, 0.13582886922048532, 0.9387365337993953 ], [ 1.1637859259105814, 0.15605296880063424, -0.2099877530862346 ], [ -0.2881591019985648, -0.36891059145763583, 0.10034595268654734 ], [ -0.11082144672467036, -2.164645025495552, 2.031763751532839 ], [ -0.7958096139368509, 0.777035375920581, -3.7384694046258913 ], [ 1.072425830521964, -0.9675849027732708, 1.4791047702196576 ], [ -0.8933573025070276, -0.48596334731107255, -0.4187061217784656 ], [ 1.267084504356652, 1.47689205904137, -0.273499206192802 ], [ 0.12083479350872463, -0.6692573954266015, -0.6429593007711865 ], [ 0.5987940803396934, 0.8057409648094915, 0.06700048620961085 ], [ -0.5959910391473525, -0.2663105051489112, 1.351036457317688 ], [ -0.46877236151846424, 0.3074466539340692, -0.06772169163257102 ], [ -0.543330986539733, -0.2620774076174694, 0.13450205854452738 ], [ 0.024883920193221526, 0.890164745889427, -0.40252257949271153 ], [ 1.4437337284967025, -1.9157993580381012, 0.21339317468851107 ], [ -0.5716428531354205, -1.511190602859511, -2.325592900583187 ], [ -1.8585701399709742, 1.9008792699830774, 1.9010546406234676 ], [ -1.1013563094488545, 1.3194381145099943, 2.674680426087676 ], [ -0.8488175187713485, -0.6345641156121141, -0.6231327375422631 ], [ 0.20581972262404163, 0.16733652361248005, -0.5438758519686909 ], [ 0.03574546247513919, 0.312773385080453, 0.31320131985409877 ], [ 0.6083355103058248, 0.4808431835187091, -1.043963276956947 ], [ 0.23505603578333525, -0.4838740544880886, -0.9737788315993529 ], [ 0.7810101565535406, -0.05822406631267001, 0.5472356696016926 ], [ 2.8689304761932237, -2.503124350551744, -3.285676602982126 ], [ 1.990683026965966, 2.421336755129998, 0.3553795807929397 ], [ 0.03204757801822498, -2.1149731669558065, 2.2780692817030657 ], [ -0.8046655271656189, -0.6184270769571572, -1.558092112132653 ], [ -1.697679640480137, 0.13490326956957613, 0.612173035535843 ], [ -0.4549031288065647, 0.874904256325484, 0.8706123386702929 ], [ -1.6667876460089979, 1.3229587054584058, 2.2450641217003806 ], [ 0.5140736897257799, -0.5633991152230204, -0.4534774060483173 ], [ -0.6268353895716807, -0.4910589794878439, -0.3454244585820497 ], [ -0.13782885479827633, -0.5335303526848861, -0.4113588268808809 ], [ 0.8866352343535276, 0.2641185241995022, -0.4370812648749573 ], [ 0.15591340722308672, 1.8768386921840148, 0.1715564556746035 ], [ 0.10247344944600356, -0.38153492070596773, -0.36860604969671545 ], [ 0.5072254155333865, -0.31295711877161325, -1.3267032234268297 ], [ 0.019847627663050448, -0.3487247971842715, 1.2826433267498831 ], [ 0.004283020430392262, -0.1677222503223152, -0.8027821174470468 ], [ 0.35779325861548933, 0.2556332968604723, 0.03361291937482058 ], [ -0.5017010376204705, 0.7414062960675029, 0.8108227599386251 ], [ -0.6888970824846813, 0.18260677006898818, -0.6266217009532168 ], [ -0.08586147820633092, 1.0295341253247032, 0.7907985246005914 ], [ 0.29140715886218477, -0.6117178828333274, -0.8211512796951089 ], [ -0.05790966628887221, 0.2234528350340268, -0.35442038955477084 ], [ 0.9182786869502233, -0.6854603754697515, 0.7501837993596571 ], [ 0.8328902659778293, 0.9081596996293965, 0.3623039080621845 ], [ 0.1346186597463244, -0.2809628742089809, 0.4467365337018738 ], [ 0.32945146243507617, -0.5305650176224501, -0.21008191343513197 ], [ 2.257435354621317, -0.7931784461091237, 1.8930694983779088 ], [ -2.482596051335479, 0.584386976750389, -1.168838526389754 ], [ -1.8862349091776844, 0.49741499944339646, -1.1742805916090302 ], [ 0.06211496301214807, -0.4662343023226436, 0.7260355662888637 ], [ 0.5619058291515823, 0.3203725598616849, -0.26969774345140735 ], [ -0.9572621611245917, -0.15099718782791113, -0.5311088693482844 ], [ -0.2444396575156936, -0.46565598469060543, 0.22744563424000905 ], [ -0.3631940154324771, -0.2626162921979979, -0.3076759789232153 ], [ -0.49441519847475657, -0.18344062958720767, 0.10002884100689378 ], [ -0.19423811375126676, 0.4806979705462473, -0.12407921371238856 ], [ 0.39336118682763377, -0.17553593735579892, 0.2105891704782028 ], [ -0.43375464601925495, 0.32562468245816856, -0.3624437990932472 ], [ 1.3965107739630533, 0.2034521556223287, -0.21410471825357405 ], [ -0.09026547974877434, -0.4715284682561804, -0.23409382877837354 ], [ 0.8770885838163094, 0.5083536164248447, 0.9872657461781705 ], [ 0.30714434232002086, 0.3341734182978947, 0.44711778744667585 ], [ 0.9259765457305419, -0.9676190645685375, 1.7300696854273958 ], [ -1.1150837757789127, 0.13856067242581213, -0.06734454972106425 ], [ 0.8079530170807486, 0.8489536084156974, 0.734918596076189 ], [ 1.1502708303849265, -0.4205200674904901, -0.9739024020101249 ], [ -0.3986812782185577, -1.5638629212749267, 1.2089874550453745 ], [ -0.8228036157866466, 0.9756848975827384, -0.7222844085649798 ], [ -0.40232077654337234, 0.06311962517105686, -0.6054342919659592 ], [ -0.5234387860335538, -0.0013130205516874588, -0.5474124087412997 ], [ -0.05491914070381366, -0.6703228987798624, 0.16746530192304984 ], [ -0.24565807798515601, -0.5404209489826917, 0.010923444696727368 ], [ 0.4546758058810878, 1.951543543880869, -1.2213735894022284 ], [ 0.14841593220773433, 0.46472180657701245, -0.18282821351634793 ], [ -0.931765601529041, -0.743735532419853, 1.2134127760316369 ], [ 1.3105822012812263, 0.1428824563092836, -1.4223919325237142 ], [ -0.3916000803909292, 0.9118347789338509, 1.7967719591849645 ], [ -0.5240102104843511, 1.1444567361192732, 0.2268226123002182 ], [ 0.28558138166803165, -0.15304590718337127, 0.3909230534172263 ], [ 1.166595302747445, -2.0593498573771543, -0.5806752520780147 ], [ 2.137405808860147, 2.4500407727790665, 0.8414824136538255 ], [ -0.7812998729062777, -0.3886429816663728, -0.15002568009679 ], [ 0.68894847723305, -0.6282729219713185, -0.24873826561150078 ], [ -0.32125265691363153, -1.1852195633865719, 0.12963603012526115 ], [ -2.076526245844782, 0.5179339219057678, -0.33148059197767193 ], [ -0.1122580667914969, 0.1865576526508078, -0.11605923809324352 ], [ -0.8347641468870393, -0.2967163782871076, -0.7949945459402858 ], [ 0.331190926310091, -0.07096713187500311, -0.039193332895718226 ], [ -0.5089781082341648, 0.10990692178038698, -0.5034878921165156 ], [ -0.7055768577920366, -1.4955919419335206, 0.5356710909413949 ], [ 1.2639533781483443, 0.9700712124246295, -1.512912580355643 ], [ 0.022785062130919336, -2.414439113595483, 0.007737889758280037 ], [ -0.056306760895901115, 1.2039378956755726, 0.44477476473184413 ], [ -1.4177460297377469, -0.5758756718985033, 0.484763528293929 ], [ -0.19078212103440956, 1.5809635861192184, 1.6235301967247269 ], [ -0.4177201180926764, -0.49624381753949576, -1.3068035215175355 ], [ 0.18944637709967452, -0.550333850458482, 1.0983237151841647 ], [ -0.03193400208668759, 0.022393767973459835, -0.20848227723473461 ], [ 0.7532962227453337, 0.19918310964386476, -1.361393968983508 ], [ 0.3720976233932125, 0.2306537765431356, 0.7701336288884154 ], [ 0.5492249606115291, -0.21952955051974835, -1.1073013741580824 ], [ -0.1627292302442346, 0.22258682845549876, 0.2525695312247305 ], [ 0.20786896150235265, -0.1102434205322802, 0.1838212370962684 ], [ 0.6430534737913729, 0.14199337531340367, 0.652788216943183 ], [ 1.2705341360864084, 4.436921399328249, -0.8819524327738598 ], [ -0.8759542500209532, 1.1076669155044678, 2.383710122586625 ], [ 0.9846967183519226, -0.7447320025903938, -0.6738630035134039 ], [ -0.7695314385478155, -0.39640399415129424, 0.005192387368078539 ], [ -0.16715950570451393, 1.4187171573301967, -1.33284433832017 ], [ -1.279635365471098, -0.25533453320735666, -0.5838463688745503 ], [ -1.2260610540162649, -4.055274337714228, -0.09292629205722355 ], [ 0.27365676100079417, 0.01683045594104027, -0.17050296470335777 ], [ 0.1745104752759219, 0.7443098459245528, 0.7405828650201678 ], [ 0.8470977207369323, -0.9339980799182395, 0.470776452593906 ], [ 0.8808499292565859, -1.1628248339790557, -1.4507509869998072 ], [ 1.5468859282117193, 1.7210264398613786, 0.7833524696761858 ], [ -0.13199604503870294, 0.4014308212285483, -0.004980207820944408 ], [ -0.6655491680300039, -1.375176175282243, -0.11948872247341748 ], [ -0.2569802548860126, -0.2558599862214969, 0.0034629136165427767 ], [ -0.992252050473057, 0.06579298839130568, -0.04980396939933413 ] ]
[]
null
null
null
null
null
null
5.029122
1.395661
null
CO_2080619581408167947568878
2080619581408167947568878270620102897434513788505479473008047933910291790694057644946592531713113474939677231218675375745096795464635411812072800673229992
9383471190239585845299753434354333001941367782163558470702919015709113941417646295240962011923884275432231188949011722864424909312918838017775585055324358
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -10.61098575592041, -2.636608362197876, -1.7062792778015137 ], [ -9.17101001739502, -2.9909048080444336, -1.591924786567688 ], [ -8.318853378295898, -2.842543125152588, -2.4879138469696045 ], [ -10.943668365478516, -2.812431812286377, -2.8021395206451416 ], [ -11.244377136230469, -3.248943567276001, -1.1186102628707886 ], [ -10.764710426330566, -1.58988618850708, -1.4588297605514526 ], [ -8.750890731811523, -3.426476001739502, -0.36421358585357666 ], [ -7.426224708557129, -4.0519514083862305, -0.09132490307092667 ], [ -6.293704032897949, -3.118443727493286, -0.5242884755134583 ], [ -5.229510307312012, -3.6270649433135986, -0.8597596287727356 ], [ -7.38353157043457, -5.420953750610352, -0.7759936451911926 ], [ -8.426095962524414, -6.311052322387695, -0.11487451940774918 ], [ -8.506606101989746, -6.268301486968994, 1.0921125411987305 ], [ -9.335084915161133, -7.036474704742432, -0.8711559176445007 ], [ -9.30296802520752, -3.1428184509277344, 0.4652574956417084 ], [ -7.390866756439209, -4.110980987548828, 0.9696276187896729 ], [ -7.58334493637085, -5.2845587730407715, -1.8192296028137207 ], [ -6.413610458374023, -5.831149101257324, -0.5888020992279053 ], [ -9.28777027130127, -7.043032646179199, -1.8681280612945557 ], [ -10.171545028686523, -7.35791540145874, -0.41826915740966797 ], [ -6.5465087890625, -1.8500492572784424, -0.30571699142456055 ], [ -5.638172149658203, -0.8058503270149231, -0.6516367197036743 ], [ -4.3772077560424805, -0.627373218536377, 0.22541135549545288 ], [ -3.3643639087677, -0.13262084126472473, -0.23264601826667786 ], [ -6.264801502227783, 0.5614532232284546, -0.7810778617858887 ], [ -7.165042400360107, 0.7278050780296326, -2.0500242710113525 ], [ -8.28359317779541, 1.698086142539978, -1.8500710725784302 ], [ -6.346999645233154, 1.1747957468032837, -3.3024280071258545 ], [ -7.478039741516113, -1.6039010286331177, -0.007125681731849909 ], [ -5.294677734375, -1.0783573389053345, -1.6557121276855469 ], [ -6.890138626098633, 0.765532910823822, 0.13153952360153198 ], [ -5.556917190551758, 1.3416401147842407, -0.8436082601547241 ], [ -7.617758750915527, -0.22075624763965607, -2.305553913116455 ], [ -8.878782272338867, 1.8258044719696045, -2.815124750137329 ], [ -8.9541015625, 1.206263542175293, -1.1371852159500122 ], [ -7.983708381652832, 2.640515089035034, -1.4551992416381836 ], [ -6.1335577964782715, 2.2442963123321533, -3.1385178565979004 ], [ -5.410309791564941, 0.5171523690223694, -3.3598480224609375 ], [ -7.021248817443848, 1.0406266450881958, -4.141933441162109 ], [ -4.499770164489746, -1.086789608001709, 1.4941775798797607 ], [ -3.4653022289276123, -1.0445793867111206, 2.5157604217529297 ], [ -2.787217378616333, -2.434469699859619, 2.7390289306640625 ], [ -1.6983518600463867, -2.4803147315979004, 3.2938642501831055 ], [ -4.097733497619629, -0.45545098185539246, 3.8074073791503906 ], [ -5.093016147613525, 0.6891979575157166, 3.721592426300049 ], [ -4.714169502258301, 1.940004587173462, 3.361011266708374 ], [ -6.461913585662842, 0.46046799421310425, 4.010312557220459 ], [ -5.605259418487549, 2.995845079421997, 3.4140501022338867 ], [ -7.409672260284424, 1.510932445526123, 3.8967185020446777 ], [ -6.967280864715576, 2.7844600677490234, 3.600191354751587 ], [ -7.847272872924805, 3.8124358654022217, 3.3870346546173096 ], [ -5.4510273933410645, -1.1047159433364868, 1.852342128753662 ], [ -2.76546049118042, -0.34813690185546875, 2.1417975425720215 ], [ -4.651289463043213, -1.2731775045394897, 4.306090354919434 ], [ -3.360301971435547, -0.1612709015607834, 4.533019065856934 ], [ -3.6815245151519775, 2.1413486003875732, 3.1326770782470703 ], [ -6.792464256286621, -0.5819739699363708, 4.155461311340332 ], [ -5.260202884674072, 4.047853469848633, 3.251326084136963 ], [ -8.393879890441895, 1.3331047296524048, 4.322693347930908 ], [ -7.369170188903809, 4.674188613891602, 3.3859622478485107 ], [ -3.3812949657440186, -3.436166763305664, 2.127131700515747 ], [ -2.8539907932281494, -4.7474846839904785, 1.8579304218292236 ], [ -1.9369819164276123, -4.634953022003174, 0.612773060798645 ], [ -0.8396968245506287, -5.169894695281982, 0.5821323990821838 ], [ -3.9404027462005615, -5.784890651702881, 1.714684247970581 ], [ -4.748027801513672, -5.998281002044678, 2.9823877811431885 ], [ -3.4639956951141357, -7.058142185211182, 1.0723087787628174 ], [ -6.165136337280273, -6.636258602142334, 2.947115421295166 ], [ -4.293580532073975, -3.212498188018799, 1.7309505939483643 ], [ -2.2097158432006836, -5.0258002281188965, 2.6238656044006348 ], [ -4.676340103149414, -5.408697605133057, 0.9850597381591797 ], [ -4.170008659362793, -6.613247871398926, 3.660034418106079 ], [ -4.86702823638916, -5.030065536499023, 3.454815626144409 ], [ -2.6105761528015137, -7.443399906158447, 1.6319650411605835 ], [ -4.270042896270752, -7.7756242752075195, 1.032994031906128 ], [ -3.1293506622314453, -6.862569808959961, 0.01374889351427555 ], [ -6.40081787109375, -7.030852317810059, 3.9062721729278564 ], [ -6.910277843475342, -5.808624267578125, 2.669252872467041 ], [ -6.303513050079346, -7.453953266143799, 2.2232303619384766 ], [ -2.3470044136047363, -3.9321470260620117, -0.3931259214878082 ], [ -1.6363508701324463, -3.656904697418213, -1.6315135955810547 ], [ -0.43672308325767517, -2.7840898036956787, -1.2798082828521729 ], [ 0.6459779739379883, -2.85966157913208, -1.903663158416748 ], [ -2.5314877033233643, -2.971041202545166, -2.651381254196167 ], [ -1.9604440927505493, -2.9065017700195312, -4.039374351501465 ], [ -1.9489192962646484, -4.25335693359375, -4.729357719421387 ], [ -0.9385022521018982, -4.799993991851807, -5.1477370262146 ], [ -3.1664655208587646, -4.759410381317139, -5.062811374664307 ], [ -3.293144464492798, -3.64935564994812, -0.35033148527145386 ], [ -1.1580723524093628, -4.519233703613281, -2.0830259323120117 ], [ -3.507035970687866, -3.3938674926757812, -2.6725003719329834 ], [ -2.849536895751953, -1.9642390012741089, -2.3070826530456543 ], [ -2.552241086959839, -2.226006031036377, -4.647006034851074 ], [ -0.9800114631652832, -2.4130709171295166, -4.018899917602539 ], [ -3.9933862686157227, -4.27815055847168, -4.92650842666626 ], [ -3.1655821800231934, -5.494478702545166, -5.811829566955566 ], [ -0.6194425821304321, -1.7816554307937622, -0.35177484154701233 ], [ 0.42689910531044006, -0.8257920742034912, -0.020563216879963875 ], [ 1.537132978439331, -1.5001568794250488, 0.798776388168335 ], [ 2.674129009246826, -1.102907657623291, 0.7198869585990906 ], [ -0.16311466693878174, 0.402628630399704, 0.6316652297973633 ], [ 0.7634903192520142, 1.5979821681976318, 0.9280300140380859 ], [ 1.3297674655914307, 2.4609148502349854, -0.025271929800510406 ], [ 1.2864646911621094, 2.110415458679199, 2.1546266078948975 ], [ 2.0099542140960693, 3.468773126602173, 0.5478047132492065 ], [ 2.047705888748169, 3.260293960571289, 1.9037072658538818 ], [ 1.3768339157104492, 1.5751630067825317, 3.456005096435547 ], [ 2.695924997329712, 3.9708220958709717, 2.8734824657440186 ], [ 2.077002763748169, 2.2405784130096436, 4.467507839202881 ], [ 2.7976560592651367, 3.3766250610351562, 4.172199249267578 ], [ -1.5973918437957764, -1.6455575227737427, 0.001986588817089796 ], [ 0.9120289087295532, -0.41217297315597534, -0.9363168478012085 ], [ -1.0726306438446045, 0.6694128513336182, 0.060135215520858765 ], [ -0.49016231298446655, 0.12918555736541748, 1.660832405090332 ], [ 1.2406532764434814, 2.4419193267822266, -1.1020361185073853 ], [ 2.101217031478882, 4.392559051513672, 0.1941334456205368 ], [ 0.9845876693725586, 0.5750671029090881, 3.6314210891723633 ], [ 3.2080307006835938, 4.945819854736328, 2.90759539604187 ], [ 1.9465643167495728, 1.7660958766937256, 5.421669006347656 ], [ 3.4277379512786865, 3.8319435119628906, 4.929538726806641 ], [ 1.2098004817962646, -2.5037755966186523, 1.6985080242156982 ], [ 2.137428045272827, -3.095674753189087, 2.5611939430236816 ], [ 2.7178757190704346, -4.466243743896484, 2.0453174114227295 ], [ 3.7893900871276855, -4.939459800720215, 2.4422781467437744 ], [ 1.4328259229660034, -3.3619744777679443, 3.865100383758545 ], [ 2.2669644355773926, -3.5341758728027344, 5.144476890563965 ], [ 2.852177619934082, -2.197131633758545, 5.679687023162842 ], [ 1.491802453994751, -4.343271732330322, 6.242249011993408 ], [ 0.21258465945720673, -2.7119715213775635, 1.885635256767273 ], [ 2.942234754562378, -2.4066243171691895, 2.70782470703125 ], [ 0.8664554953575134, -2.487504720687866, 4.06898832321167 ], [ 0.7237613201141357, -4.164794921875, 3.7295680046081543 ], [ 3.104151487350464, -4.152165412902832, 4.846695423126221 ], [ 3.404792070388794, -1.6095974445343018, 4.905123233795166 ], [ 2.0247676372528076, -1.5586830377578735, 5.975753307342529 ], [ 3.4252777099609375, -2.389601707458496, 6.6079277992248535 ], [ 1.4010961055755615, -5.357117652893066, 5.909799575805664 ], [ 2.024442434310913, -4.283610820770264, 7.170980453491211 ], [ 0.5338225364685059, -3.8993828296661377, 6.373627185821533 ], [ 2.006866693496704, -5.117889881134033, 1.0759648084640503 ], [ 2.565725326538086, -6.2684245109558105, 0.4482397437095642 ], [ 3.5024144649505615, -5.860856533050537, -0.6856671571731567 ], [ 4.4619903564453125, -6.574673652648926, -0.9898160099983215 ], [ 1.4422352313995361, -7.160175800323486, -0.1320681869983673 ], [ 0.8239902257919312, -6.76157808303833, -1.520667552947998 ], [ -0.3945203721523285, -7.662718772888184, -1.6729615926742554 ], [ -1.1755367517471313, -7.4439568519592285, -3.0122478008270264 ], [ -0.31516385078430176, -7.688656806945801, -4.136557579040527 ], [ 1.1131082773208618, -4.659576892852783, 0.7296768426895142 ], [ 3.077324628829956, -6.9329833984375, 1.1633973121643066 ], [ 1.9755439758300781, -8.131600379943848, -0.252067893743515 ], [ 0.6541974544525146, -7.29721212387085, 0.6004770994186401 ], [ 0.44723254442214966, -5.700329303741455, -1.662402868270874 ], [ 1.5307025909423828, -6.9950642585754395, -2.3348207473754883 ], [ -0.1158536970615387, -8.76002311706543, -1.661799430847168 ], [ -1.0950849056243896, -7.4116106033325195, -0.7918185591697693 ], [ -2.070258378982544, -8.127012252807617, -2.9293301105499268 ], [ -1.5415630340576172, -6.3569512367248535, -2.935892343521118 ], [ 0.5594221949577332, -7.092477321624756, -4.1277689933776855 ], [ -0.6767209768295288, -7.782600402832031, -5.110720157623291 ], [ 3.197237730026245, -4.720853328704834, -1.3310490846633911 ], [ 4.099061965942383, -4.379662990570068, -2.4018714427948 ], [ 5.321887016296387, -3.563101291656494, -1.9113725423812866 ], [ 5.534228801727295, -2.391615152359009, -2.1594035625457764 ], [ 3.407090902328491, -3.5235395431518555, -3.4632372856140137 ], [ 2.200497627258301, -4.15493631362915, -4.0599188804626465 ], [ 1.9319642782211304, -5.369063377380371, -3.9599788188934326 ], [ 1.4565414190292358, -3.3347694873809814, -4.821190357208252 ], [ 2.4838526248931885, -4.135330677032471, -0.9611188769340515 ], [ 4.4183735847473145, -5.321878910064697, -2.7760725021362305 ], [ 3.109910011291504, -2.553391218185425, -3.0287604331970215 ], [ 4.079582691192627, -3.2786288261413574, -4.257456302642822 ], [ 0.7923524975776672, -3.8761515617370605, -5.23984432220459 ], [ 6.163393497467041, -4.223479270935059, -1.0642356872558594 ], [ 7.343364238739014, -3.522749900817871, -0.4775269329547882 ], [ 7.325871467590332, -3.080246925354004, 1.0474737882614136 ], [ 8.240286827087402, -2.3663089275360107, 1.4253525733947754 ], [ 6.0186076164245605, -5.20952033996582, -0.9279582500457764 ], [ 8.130349159240723, -4.272878170013428, -0.5076611042022705 ], [ 7.54804801940918, -2.594423770904541, -1.0799962282180786 ], [ 6.407793998718262, -3.550703287124634, 1.8729153871536255 ], [ 6.13799524307251, -2.9454691410064697, 3.1451568603515625 ], [ 5.828568935394287, -1.5031793117523193, 3.0697052478790283 ], [ 5.422832489013672, -0.9997698068618774, 2.052818536758423 ], [ 5.68313455581665, -4.165086269378662, 1.5028553009033203 ], [ 5.263835906982422, -3.5819075107574463, 3.3720717430114746 ], [ 6.8858866691589355, -3.2345991134643555, 3.876723527908325 ], [ 6.122428894042969, -0.7672967910766602, 4.240470886230469 ], [ 5.789793014526367, 0.6645393967628479, 4.246824264526367 ], [ 6.569015026092529, 1.5162591934204102, 3.2880663871765137 ], [ 6.2013936042785645, 2.642970085144043, 2.945300579071045 ], [ 5.878428936004639, 1.0834137201309204, 5.718428611755371 ], [ 6.772974014282227, -0.050979457795619965, 6.449862003326416 ], [ 6.451765060424805, -1.2717249393463135, 5.536983013153076 ], [ 4.781838417053223, 0.8988791704177856, 3.951227903366089 ], [ 6.130097389221191, 2.083151340484619, 5.9313812255859375 ], [ 4.888332843780518, 1.0821762084960938, 6.228696823120117 ], [ 7.832286357879639, 0.07742919772863388, 6.300940036773682 ], [ 6.600664138793945, -0.18428008258342743, 7.479778289794922 ], [ 7.347403526306152, -1.9342775344848633, 5.497838973999023 ], [ 5.654804229736328, -1.871050477027893, 5.959328651428223 ], [ 7.71408748626709, 0.9574158787727356, 2.8536462783813477 ], [ 8.512316703796387, 1.6365951299667358, 1.8228824138641357 ], [ 8.077033996582031, 1.1922699213027954, 0.44329506158828735 ], [ 8.794519424438477, 0.4848411977291107, -0.3219558894634247 ], [ 9.98321533203125, 1.1419167518615723, 2.022891044616699 ], [ 10.095771789550781, -0.23577404022216797, 2.0513718128204346 ], [ 7.965889930725098, 0.028946250677108765, 3.1872470378875732 ], [ 8.395243644714355, 2.7098817825317383, 1.908660650253296 ], [ 10.663491249084473, 1.6236860752105713, 1.3615188598632812 ], [ 10.204792976379395, 1.526252269744873, 3.0688374042510986 ], [ 9.555617332458496, -0.5734263062477112, 1.289096713066101 ], [ 6.779824733734131, 1.5742892026901245, 0.12040380388498306 ], [ 6.058357238769531, 0.8731102347373962, -1.0164227485656738 ], [ 6.4323410987854, 1.5841189622879028, -2.382969856262207 ], [ 6.251592636108398, 1.0320533514022827, -3.432666301727295 ], [ 4.630916118621826, 0.9987815022468567, -0.668421745300293 ], [ 3.8545501232147217, 0.06215767562389374, -1.422013759613037 ], [ 6.269097805023193, 2.0115256309509277, 0.8040345311164856 ], [ 6.2908101081848145, -0.17573784291744232, -0.9935675263404846 ], [ 4.617790222167969, 0.8127366900444031, 0.42276787757873535 ], [ 4.296144008636475, 2.0667428970336914, -0.7510339617729187 ], [ 3.202808141708374, -0.3358612656593323, -0.7832040190696716 ], [ 7.012779712677002, 2.7834465503692627, -2.2859432697296143 ], [ 7.201283931732178, 3.5426559448242188, -3.5169355869293213 ], [ 5.964359283447266, 4.333182334899902, -4.0317840576171875 ], [ 5.847491264343262, 4.627618312835693, -5.225643634796143 ], [ 7.1818623542785645, 3.1568875312805176, -1.3448466062545776 ], [ 7.998436450958252, 4.260316371917725, -3.3625593185424805 ], [ 7.526977062225342, 2.836432456970215, -4.333119869232178 ], [ 5.064729690551758, 4.676820278167725, -3.0822150707244873 ], [ 3.6946942806243896, 5.0672502517700195, -3.3625118732452393 ], [ 3.26098895072937, 5.98242712020874, -2.1501286029815674 ], [ 3.3546836376190186, 5.547340393066406, -0.9971258044242859 ], [ 2.6907434463500977, 3.9118874073028564, -3.4074583053588867 ], [ 2.871894121170044, 2.911700487136841, -4.581403732299805 ], [ 1.9292974472045898, 1.6864793300628662, -4.542775630950928 ], [ 2.5828559398651123, 0.433212548494339, -4.170255661010742 ], [ 3.239636182785034, -0.41344931721687317, -5.075837135314941 ], [ 2.6041510105133057, -0.7310539484024048, -6.230766773223877 ], [ 4.372288703918457, -1.0177936553955078, -4.841155052185059 ], [ 5.272401332855225, 4.511515140533447, -2.1235713958740234 ], [ 3.6195220947265625, 5.597111225128174, -4.303947448730469 ], [ 2.92830491065979, 3.4277195930480957, -2.4252500534057617 ], [ 1.7092262506484985, 4.405008792877197, -3.416222333908081 ], [ 2.8037192821502686, 3.521454095840454, -5.489052772521973 ], [ 3.932551383972168, 2.5827996730804443, -4.587365627288818 ], [ 1.180976152420044, 1.8061792850494385, -3.747131824493408 ], [ 1.364463448524475, 1.578617811203003, -5.484865188598633 ], [ 3.1129841804504395, 0.44140177965164185, -3.284322738647461 ], [ 1.613431453704834, -1.0331798791885376, -6.094881057739258 ], [ 3.1814074516296387, -1.385043740272522, -6.72606897354126 ], [ 4.758782863616943, -0.703167200088501, -3.982419013977051 ], [ 2.7441275119781494, 7.206127643585205, -2.4132814407348633 ], [ 1.9850813150405884, 7.8638224601745605, -1.3500616550445557 ], [ 0.8455703854560852, 6.868533611297607, -0.9384705424308777 ], [ 0.33871445059776306, 6.066425800323486, -1.7425227165222168 ], [ 1.5097047090530396, 9.219204902648926, -1.8802802562713623 ], [ 1.3778866529464722, 8.854948043823242, -3.395102024078369 ], [ 2.4744980335235596, 7.764425277709961, -3.72308611869812 ], [ 2.6460702419281006, 7.9513959884643555, -0.4510825574398041 ], [ 0.6435368061065674, 9.546608924865723, -1.3055363893508911 ], [ 2.2635304927825928, 10.028155326843262, -1.768221378326416 ], [ 0.3872418999671936, 8.440040588378906, -3.5479350090026855 ], [ 1.4034606218338013, 9.654245376586914, -4.055634021759033 ], [ 2.0195908546447754, 6.965625762939453, -4.33213996887207 ], [ 3.35831880569458, 8.21493148803711, -4.304629325866699 ], [ 0.35036608576774597, 6.940361976623535, 0.3484600782394409 ], [ -0.6399930715560913, 5.942958354949951, 0.6989678740501404 ], [ -1.96125328540802, 6.177859783172607, -0.03617172688245773 ], [ -2.5028393268585205, 7.291547775268555, -0.08958364278078079 ], [ -0.642451822757721, 6.140779972076416, 2.279291868209839 ], [ -0.2912602424621582, 7.538858890533447, 2.5042917728424072 ], [ 0.8073691725730896, 7.818892955780029, 1.4544093608856201 ], [ -0.32268083095550537, 4.945867538452148, 0.48924335837364197 ], [ -1.5844796895980835, 6.005531311035156, 2.7897586822509766 ], [ 0.26923584938049316, 5.512542247772217, 2.654649257659912 ], [ -1.142815113067627, 8.201717376708984, 2.363192081451416 ], [ 0.17530621588230133, 7.742931842803955, 3.515134811401367 ], [ 0.7760303616523743, 8.868905067443848, 1.1436231136322021 ], [ 1.8107900619506836, 7.540565490722656, 1.8592848777770996 ], [ -2.5651094913482666, 5.1185221672058105, -0.5895296931266785 ], [ -3.817537546157837, 5.214663505554199, -1.361147403717041 ], [ -5.158953666687012, 5.471961975097656, -0.671302080154419 ], [ -6.132887840270996, 4.865882873535156, -1.159888744354248 ], [ -3.8158304691314697, 3.8997108936309814, -2.162076950073242 ], [ -2.9482195377349854, 2.854353904724121, -1.4720814228057861 ], [ -1.9708313941955566, 3.7527270317077637, -0.621040403842926 ], [ -3.743283748626709, 6.039721488952637, -2.141052007675171 ], [ -4.845311164855957, 3.5436878204345703, -2.1733720302581787 ], [ -3.5841777324676514, 4.105297088623047, -3.1697449684143066 ], [ -3.6325128078460693, 2.200195550918579, -0.9240896105766296 ], [ -2.387988567352295, 2.1535966396331787, -2.047053098678589 ], [ -1.7251086235046387, 3.316408157348633, 0.3481479585170746 ], [ -1.0512948036193848, 3.8491196632385254, -1.2064834833145142 ], [ -5.238528251647949, 6.159982681274414, 0.4737332761287689 ], [ -6.480214595794678, 6.108478546142578, 1.266019344329834 ], [ -7.591967582702637, 7.0565409660339355, 0.6631298065185547 ], [ -8.340432167053223, 7.678013801574707, 1.4632188081741333 ], [ -6.153225421905518, 6.619635581970215, 2.675663709640503 ], [ -7.235884189605713, 6.4015631675720215, 3.58909010887146 ], [ -4.350963592529297, 6.574892997741699, 0.8507636189460754 ], [ -6.8893818855285645, 5.194540977478027, 1.3187934160232544 ], [ -5.302368640899658, 6.098365306854248, 3.114217758178711 ], [ -5.9163970947265625, 7.658187389373779, 2.4965765476226807 ], [ -7.966832637786865, 6.980996608734131, 3.1884913444519043 ], [ -7.667162895202637, 7.246642589569092, -0.6425555348396301 ], [ -8.465676307678223, 8.267696380615234, -1.286554217338562 ], [ -7.1921706199646, 6.530704975128174, -1.1980273723602295 ], [ -7.860006809234619, 9.244738578796387, -1.362990379333496 ], [ -8.788752555847168, 7.983471393585205, -2.2815887928009033 ], [ -9.238765716552734, 8.501867294311523, -0.5787263512611389 ] ]
[ false, false, false ]
C101H154N28O29
C101H154N28O29
A154B101C29D28
[ "C", "H", "N", "O" ]
[ 0.32371794871794873, 0.4935897435897436, 0.08974358974358974, 0.09294871794871795 ]
[ 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 8, 7, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 8, 7, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 8, 8, 1, 1, 1, 1, 1, 7, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 7, 6, 6, 8, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 7, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 7, 6, 1, 1, 1, 1 ]
312
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_312__ix_43" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/2592/MD_9213892305319846805582592.json
null
{"cm5-atomic-charges": [-0.22895799577236176, 0.27526700496673584, -0.3521040081977844, 0.11872100085020065, 0.1082570031285286, 0.11697699874639511, -0.48637300729751587, 0.03899100050330162, 0.2995989918708801, -0.33487799763679504, -0.15229299664497375, 0.2865929901599884, -0.35304099321365356, -0.6400769948959351, 0.3289340138435364, 0.13769400119781494, 0.11439800262451172, 0.12213899940252304, 0.3391770124435425, 0.3476549983024597, -0.4856620132923126, 0.04094000160694122, 0.29887399077415466, -0.3257780075073242, -0.1597609966993332, -0.11119499802589417, -0.2538039982318878, -0.24646499752998352, 0.3399910032749176, 0.13489200174808502, 0.09358999878168106, 0.11146999895572662, 0.0886249989271164, 0.09152700006961823, 0.07829099893569946, 0.09882800281047821, 0.09440500289201736, 0.08670700341463089, 0.09632299840450287, -0.4897159934043884, 0.03550099954009056, 0.2911849915981293, -0.3512119948863983, -0.15064699947834015, -0.04622599855065346, -0.10627099871635437, -0.10854300111532211, -0.11714400351047516, -0.1211320012807846, 0.09168600291013718, -0.42584601044654846, 0.32217299938201904, 0.13289299607276917, 0.09460800141096115, 0.11575199663639069, 0.11434300243854523, 0.09911499917507172, 0.1039310023188591, 0.1169470027089119, 0.32230401039123535, -0.48240599036216736, 0.04170000180602074, 0.2965390086174011, -0.3336789906024933, -0.09171900153160095, -0.18052999675273895, -0.24693900346755981, -0.2534570097923279, 0.32280099391937256, 0.14240999519824982, 0.08843900263309479, 0.09158399701118469, 0.085548996925354, 0.09911099821329117, 0.09754599630832672, 0.09547500312328339, 0.09597399830818176, 0.0769909992814064, 0.08834200352430344, -0.49560898542404175, 0.047572001814842224, 0.2839069962501526, -0.3215329945087433, -0.16220100224018097, -0.15256600081920624, 0.2910270094871521, -0.32544100284576416, -0.6424400210380554, 0.32232800126075745, 0.13421599566936493, 0.09913499653339386, 0.09397000074386597, 0.10947799682617188, 0.11967799812555313, 0.3448449969291687, 0.33540698885917664, -0.47044798731803894, 0.041753001511096954, 0.2991209924221039, -0.2995379865169525, -0.1467919945716858, -0.05530799925327301, 0.028125999495387077, -0.031706999987363815, -0.46392199397087097, 0.09860499948263168, -0.112916000187397, -0.10547199845314026, -0.12811799347400665, -0.11107499897480011, 0.3034769892692566, 0.13291700184345245, 0.10083600133657455, 0.09307599812746048, 0.12686899304389954, 0.3353840112686157, 0.09921099990606308, 0.11324500292539597, 0.10375099629163742, 0.10716400295495987, -0.4811770021915436, 0.03624499961733818, 0.2904900014400482, -0.3485330045223236, -0.17037099599838257, -0.0977569967508316, -0.25001999735832214, -0.2619749903678894, 0.30994799733161926, 0.13300000131130219, 0.09748899936676025, 0.10044100135564804, 0.08942999690771103, 0.09088700264692307, 0.08143399655818939, 0.08988100290298462, 0.0966930016875267, 0.0913660004734993, 0.08930099755525589, -0.467415988445282, 0.03671500086784363, 0.28972798585891724, -0.3679800033569336, -0.15871499478816986, -0.17709100246429443, -0.16769400238990784, -0.06211800128221512, -0.7006180286407471, 0.30627700686454773, 0.13105900585651398, 0.09774799644947052, 0.0938899964094162, 0.08403100073337555, 0.09998799860477448, 0.08374399691820145, 0.07055000215768814, 0.08662199974060059, 0.058476999402046204, 0.2811099886894226, 0.28799599409103394, -0.48133501410484314, 0.042142998427152634, 0.2923409938812256, -0.32034799456596375, -0.15486399829387665, 0.28067898750305176, -0.34503400325775146, -0.4013279974460602, 0.33324700593948364, 0.1372770071029663, 0.11995500326156616, 0.1286419928073883, 0.3467180132865906, -0.5029659867286682, -0.03183799982070923, 0.29134601354599, -0.3638319969177246, 0.32077398896217346, 0.12137000262737274, 0.13823899626731873, -0.49485400319099426, -0.04098200052976608, 0.29265400767326355, -0.3120439946651459, 0.32216599583625793, 0.1322139948606491, 0.11875499784946442, -0.34797099232673645, 0.03158999979496002, 0.2814599871635437, -0.379287987947464, -0.15416699647903442, -0.16542799770832062, -0.050136998295784, 0.12279900163412094, 0.10454600304365158, 0.09083999693393707, 0.09824299812316895, 0.10651600360870361, 0.10874699801206589, 0.09657199680805206, -0.47393599152565, 0.028533000499010086, 0.2827320098876953, -0.33458399772644043, -0.0626859962940216, -0.46603599190711975, 0.33521899580955505, 0.13116100430488586, 0.10344099998474121, 0.09113200008869171, 0.3211730122566223, -0.5074149966239929, 0.03136799857020378, 0.2968609929084778, -0.3243280053138733, -0.06366100162267685, -0.4346500039100647, 0.3345800042152405, 0.1419290006160736, 0.11175300180912018, 0.0809129998087883, 0.31284099817276, -0.4938899874687195, -0.029430000111460686, 0.28453001379966736, -0.3714889883995056, 0.3252359926700592, 0.12115199863910675, 0.13991199433803558, -0.4973520040512085, 0.033270999789237976, 0.30390599370002747, -0.3534829914569855, -0.1678829938173294, -0.1666959971189499, -0.049525998532772064, -0.5189160108566284, 0.34641799330711365, -0.6631280183792114, -0.6239830255508423, 0.3312920033931732, 0.12088199704885483, 0.09227800369262695, 0.09300299733877182, 0.09049200266599655, 0.10540500283241272, 0.09341699630022049, 0.10799399763345718, 0.29900699853897095, 0.3028939962387085, 0.331371009349823, 0.29091599583625793, -0.3440150022506714, 0.039877999573946, 0.2884320020675659, -0.3439520001411438, -0.15097400546073914, -0.16543899476528168, -0.02903600037097931, 0.11803899705410004, 0.10898900032043457, 0.10090000182390213, 0.10171200335025787, 0.10267899930477142, 0.11668399721384048, 0.11046800017356873, -0.33921098709106445, 0.03296300023794174, 0.2830049991607666, -0.3808079957962036, -0.15063899755477905, -0.1659799963235855, -0.04473600164055824, 0.11963800340890884, 0.103923000395298, 0.09957899898290634, 0.10285700112581253, 0.09965600073337555, 0.11369600147008896, 0.10936299711465836, -0.33741599321365356, 0.04968300089240074, 0.295538991689682, -0.35499998927116394, -0.17213599383831024, -0.16592900454998016, -0.050154998898506165, 0.12933999300003052, 0.09487500041723251, 0.10290700197219849, 0.08656899631023407, 0.10780800133943558, 0.10709699988365173, 0.10970000177621841, -0.4564630091190338, 0.01899000070989132, 0.29353898763656616, -0.36607399582862854, -0.06434199959039688, -0.42797398567199707, 0.32412299513816833, 0.13373799622058868, 0.1120619997382164, 0.116177998483181, 0.33230599761009216, -0.48511001467704773, -0.11215899884700775, 0.32162800431251526, 0.10208699852228165, 0.1204880028963089, 0.12203200161457062, 0.0019570000004023314], "hirshfeld-atomic-charges": [-0.09442699700593948, 0.1881529986858368, -0.30744901299476624, 0.07175499945878983, 0.048914000391960144, 0.062164001166820526, -0.13921399414539337, 0.042155999690294266, 0.19220100343227386, -0.2688629925251007, -0.059053000062704086, 0.19914500415325165, -0.296099990606308, -0.1859080046415329, 0.14484800398349762, 0.05425199866294861, 0.04500700160861015, 0.055636998265981674, 0.14427100121974945, 0.15303200483322144, -0.10920300334692001, 0.03426000103354454, 0.20031499862670898, -0.2618660032749176, -0.05733200162649155, -0.03350900113582611, -0.10561499744653702, -0.10270199924707413, 0.1311729997396469, 0.05460200086236, 0.037209998816251755, 0.04506799951195717, 0.022949999198317528, 0.04497700184583664, 0.02567099966108799, 0.04183100163936615, 0.041551001369953156, 0.04017600044608116, 0.04310400038957596, -0.12515899538993835, 0.036396998912096024, 0.18410499393939972, -0.29993000626564026, -0.0538490004837513, -0.030786000192165375, -0.052379999309778214, -0.05662199854850769, -0.0685259997844696, -0.0712440013885498, 0.08025699853897095, -0.2311439961194992, 0.12059099972248077, 0.04729299992322922, 0.035642001777887344, 0.05619300156831741, 0.05548400059342384, 0.04472799971699715, 0.04713499918580055, 0.05928799882531166, 0.13039399683475494, -0.11232700198888779, 0.04258500039577484, 0.1859010010957718, -0.2675899863243103, -0.026451999321579933, -0.06846000254154205, -0.10024599730968475, -0.10594700276851654, 0.11347399652004242, 0.05562099814414978, 0.02006700076162815, 0.03372599929571152, 0.023733999580144882, 0.044798001646995544, 0.043090999126434326, 0.04353100061416626, 0.04113300144672394, 0.02508999966084957, 0.03600199893116951, -0.11079800128936768, 0.046146001666784286, 0.1891310065984726, -0.2689880132675171, -0.059702999889850616, -0.05514499917626381, 0.20304599404335022, -0.263698011636734, -0.1821269989013672, 0.09388600289821625, 0.05483400076627731, 0.0297860000282526, 0.034102000296115875, 0.049486998468637466, 0.056728001683950424, 0.1335120052099228, 0.1596129983663559, -0.13281500339508057, 0.03568999841809273, 0.2022850066423416, -0.2273620069026947, -0.055031001567840576, -0.05076500028371811, 0.00991700030863285, -0.03441400080919266, -0.0859759971499443, 0.03801000118255615, -0.05997399985790253, -0.058820001780986786, -0.07069899886846542, -0.054990001022815704, 0.11076000332832336, 0.058768998831510544, 0.038079001009464264, 0.032853998243808746, 0.0599059984087944, 0.12031800299882889, 0.04232800006866455, 0.05791100114583969, 0.04610100015997887, 0.051316000521183014, -0.12246599793434143, 0.030110999941825867, 0.1932699978351593, -0.28993698954582214, -0.06476099789142609, -0.021544000133872032, -0.10399200022220612, -0.10443700104951859, 0.11278700083494186, 0.04745100066065788, 0.026765000075101852, 0.036277998238801956, 0.02496900036931038, 0.039163000881671906, 0.02828099951148033, 0.0397379994392395, 0.042330000549554825, 0.037133000791072845, 0.033479999750852585, -0.1270419955253601, 0.027272000908851624, 0.1887349933385849, -0.30972498655319214, -0.05934799835085869, -0.07599800080060959, -0.07102800160646439, -0.021265000104904175, -0.2749899923801422, 0.11156000196933746, 0.056598000228405, 0.04205299913883209, 0.030737999826669693, 0.022854000329971313, 0.03436100110411644, 0.030588999390602112, 0.018153000622987747, 0.029052000492811203, -0.0023539999965578318, 0.10298500210046768, 0.11411099880933762, -0.108815997838974, 0.0381460003554821, 0.19308699667453766, -0.26556000113487244, -0.06480299681425095, 0.2356480062007904, -0.2829410135746002, -0.19182799756526947, 0.11521799862384796, 0.04627399891614914, 0.04880699887871742, 0.0560230016708374, 0.14731399714946747, -0.14973199367523193, 0.00612299982458353, 0.18693000078201294, -0.3132910132408142, 0.1108120009303093, 0.0513559989631176, 0.06847099959850311, -0.1259240061044693, -0.008542999625205994, 0.19760100543498993, -0.26361599564552307, 0.11959800124168396, 0.05004800111055374, 0.046943001449108124, -0.09247899800539017, 0.027431000024080276, 0.1813639998435974, -0.327239990234375, -0.05312199890613556, -0.05701899901032448, -0.006773000117391348, 0.04436799883842468, 0.04391099885106087, 0.03733300045132637, 0.039080001413822174, 0.04802900180220604, 0.04650299996137619, 0.029725000262260437, -0.12005399912595749, 0.02683199942111969, 0.19188299775123596, -0.2848289906978607, 0.011025999672710896, -0.2597320079803467, 0.12646600604057312, 0.05394800007343292, 0.03517699986696243, 0.028548000380396843, 0.13755300641059875, -0.1290300041437149, 0.03705500066280365, 0.18971100449562073, -0.27240699529647827, 0.01017600018531084, -0.22092700004577637, 0.10108000040054321, 0.05960800126194954, 0.037852998822927475, 0.016674000769853592, 0.1273529976606369, -0.13994599878787994, 0.003777999896556139, 0.1873439997434616, -0.32798901200294495, 0.12661099433898926, 0.052560001611709595, 0.07147300243377686, -0.1347530037164688, 0.03408300131559372, 0.20100900530815125, -0.2974259853363037, -0.06895899772644043, -0.06562799960374832, -0.0023560000117868185, -0.17746399343013763, 0.15345899760723114, -0.22854000329971313, -0.3234280049800873, 0.1177389994263649, 0.04343400150537491, 0.028876999393105507, 0.03266200050711632, 0.03433400020003319, 0.04230000078678131, 0.02609100006520748, 0.0435199998319149, 0.09694399684667587, 0.12168700248003006, 0.12853200733661652, 0.07590500265359879, -0.08951599895954132, 0.03132199868559837, 0.18859800696372986, -0.2987329959869385, -0.053704001009464264, -0.057649001479148865, 0.009422999806702137, 0.04541200026869774, 0.05219399929046631, 0.04728899896144867, 0.042736999690532684, 0.04122399911284447, 0.05035199970006943, 0.056508999317884445, -0.08907300233840942, 0.026850000023841858, 0.17639300227165222, -0.3354150056838989, -0.058487001806497574, -0.06649500131607056, 0.0038419999182224274, 0.034474000334739685, 0.04530499875545502, 0.047564998269081116, 0.043671999126672745, 0.04907099902629852, 0.04973600059747696, 0.04962100088596344, -0.08780699968338013, 0.040849000215530396, 0.19614900648593903, -0.2900939881801605, -0.06792899966239929, -0.05908000096678734, 0.0018749999580904841, 0.06231800094246864, 0.026333000510931015, 0.04131599888205528, 0.026089999824762344, 0.04929199814796448, 0.043710000813007355, 0.03957099840044975, -0.11710599809885025, 0.030125999823212624, 0.19257499277591705, -0.30685698986053467, 0.018928999081254005, -0.20943699777126312, 0.1348239928483963, 0.04121600091457367, 0.04436900094151497, 0.045579999685287476, 0.1604599952697754, -0.12090200185775757, -0.027681000530719757, 0.11369100213050842, 0.048631999641656876, 0.05974999815225601, 0.050485000014305115, 0.0019570000004023314], "hirshfeld-atomic-dipoles": [[-0.00032699998700991273, 0.004912999924272299, 0.015444999560713768], [-0.03544300049543381, -0.022405000403523445, 0.002810999983921647], [-0.026444999501109123, -0.006297999992966652, 0.06252600252628326], [-0.05621499940752983, -0.027674999088048935, -0.1494539976119995], [-0.10592199862003326, -0.09166199713945389, 0.08635800331830978], [-0.028665000572800636, 0.1578119993209839, 0.03818900138139725], [0.027758000418543816, 0.010625000111758709, 0.03260999917984009], [-0.008150000125169754, 0.01575000025331974, -0.002733000088483095], [0.0006270000012591481, -0.0025549998972564936, -0.031550001353025436], [-0.007945000194013119, 0.014062000438570976, 0.014813000336289406], [-0.0005709999823011458, -0.027792999520897865, -0.006982000079005957], [0.03153400123119354, -0.04874200001358986, -0.04436799883842468], [0.03557499870657921, 0.003843999933451414, -0.04057599976658821], [-0.05293399840593338, 0.008330999873578548, -0.03179499879479408], [-0.10623200237751007, 0.06317000091075897, 0.1758500039577484], [0.008328000083565712, 0.018635999411344528, 0.14917300641536713], [-0.023245999589562416, -0.008592999540269375, -0.14775300025939941], [0.1260939985513687, -0.08079499751329422, 0.02375500090420246], [0.0003260000084992498, -0.010766999796032906, -0.21961599588394165], [-0.19346800446510315, -0.0747309997677803, 0.08611699938774109], [-0.02414499968290329, 0.054754000157117844, -0.005253000184893608], [-0.03557400032877922, -0.03244800120592117, 0.04479900002479553], [-0.013163000345230103, 0.019704999402165413, 0.004100000020116568], [-0.015500999987125397, -0.004404000006616116, 0.026112999767065048], [0.009103000164031982, -0.007174000144004822, -0.015337999910116196], [0.018431000411510468, 0.014883999712765217, 0.012751000002026558], [0.010951999574899673, 0.02675200067460537, -0.011269999668002129], [-0.002428000094369054, 0.002320999978110194, -0.01842699944972992], [-0.1542849987745285, 0.06830800324678421, 0.06885000318288803], [0.02879299968481064, -0.02917799912393093, -0.13516299426555634], [-0.07667200267314911, 0.02686299942433834, 0.10187800228595734], [0.07974600046873093, 0.1138010025024414, -0.011265999637544155], [-0.05736299976706505, -0.08911900222301483, -0.0422700010240078], [-0.07683899998664856, 0.014188000001013279, -0.12235900014638901], [-0.08280900120735168, -0.0653809979557991, 0.08877900242805481], [0.02915400080382824, 0.12578600645065308, 0.05817500129342079], [0.013357000425457954, 0.13463200628757477, 0.015682000666856766], [0.1096929982304573, -0.08350100368261337, -0.007071000058203936], [-0.10271400213241577, -0.021870000287890434, -0.1190359964966774], [-0.0008420000085607171, 0.016208000481128693, 0.04596500098705292], [-0.013086000457406044, -0.028366999700665474, -0.0039019999094307423], [-0.036628998816013336, 0.005489999894052744, 0.039420999586582184], [-0.03415000066161156, -0.009085999801754951, -0.03674500063061714], [0.027966000139713287, 0.02658900059759617, -0.028026999905705452], [0.0591449998319149, -0.048128001391887665, 0.031631000339984894], [0.08263500034809113, 0.017855999991297722, -0.02774599939584732], [-0.020330000668764114, -0.0484750010073185, 0.05076099932193756], [0.019586000591516495, 0.055831000208854675, 0.014632999897003174], [-0.07164700329303741, 0.007590999826788902, 0.00990699976682663], [-0.0915369987487793, 0.1051890030503273, 0.012578999623656273], [0.12132800370454788, 0.014960999600589275, 0.01874599978327751], [-0.15538300573825836, -0.012799999676644802, 0.06524600088596344], [0.08531399816274643, 0.10034400224685669, -0.02454500086605549], [-0.06568200141191483, -0.10205800086259842, 0.0723709985613823], [0.10791599750518799, 0.05161599814891815, 0.11879199743270874], [0.15095199644565582, 0.034550998359918594, -0.02931400015950203], [-0.053780000656843185, -0.1413230001926422, 0.019574999809265137], [0.05131499841809273, 0.12077999860048294, -0.011261999607086182], [-0.14868299663066864, -0.02871200069785118, 0.07714399695396423], [0.06667099893093109, 0.05476599931716919, -0.007575999945402145], [-0.011238000355660915, -0.04879400134086609, -0.029217999428510666], [-0.013667999766767025, 0.02517000027000904, 0.004197999835014343], [-0.029701000079512596, -0.019997000694274902, 0.026336999610066414], [-0.007941000163555145, 0.015258999541401863, -0.029562000185251236], [0.040352001786231995, -0.008648999966681004, 0.038658998906612396], [-0.010734000243246555, -0.023514000698924065, -0.020774999633431435], [-0.00929499976336956, -0.017169000580906868, 0.009943000040948391], [0.02993899956345558, -0.020246999338269234, 0.029962999746203423], [-0.14382299780845642, 0.007801999803632498, -0.03848600015044212], [0.083017997443676, -0.05842600017786026, 0.12029000371694565], [-0.07801900058984756, 0.018290000036358833, -0.06588499993085861], [0.07251500338315964, -0.08957099914550781, 0.09447699785232544], [-0.02679000049829483, 0.11124999821186066, 0.06634899973869324], [0.11501400172710419, -0.05764099955558777, 0.08531700074672699], [-0.10779400169849396, -0.10526599735021591, -0.012356000021100044], [0.023125000298023224, 0.015614000149071217, -0.13050000369548798], [-0.03178299963474274, -0.06468299776315689, 0.14614300429821014], [-0.06029000133275986, 0.1053289994597435, 0.0008629999938420951], [-0.014818999916315079, -0.1211950033903122, -0.08096999675035477], [-0.014436000026762486, 0.018998000770807266, -0.05611500144004822], [-0.04073699936270714, -0.010947000235319138, 0.0320810005068779], [-0.019030999392271042, -0.016544999554753304, 0.007265999913215637], [-0.025738000869750977, 0.0031840000301599503, 0.016140999272465706], [0.03864999860525131, -0.01803099922835827, -0.006159000098705292], [-0.0003389999910723418, -0.014798999764025211, -0.011606999672949314], [-0.011544999666512012, 0.0034650000743567944, 0.040362998843193054], [0.00025499999173916876, 0.03962500020861626, 0.02049900032579899], [-0.043678998947143555, 0.028138000518083572, -0.0486299991607666], [-0.09876299649477005, 0.03508700057864189, 0.012640999630093575], [0.0511620007455349, -0.09196499735116959, -0.05837099999189377], [-0.11823000013828278, -0.044259000569581985, -0.026239000260829926], [-0.04335099831223488, 0.11068399995565414, 0.015312000177800655], [-0.07680799812078476, 0.10237099975347519, -0.08748599886894226], [0.10447400063276291, 0.0928409993648529, -0.00917499978095293], [-0.19297799468040466, 0.09656000137329102, 0.014581000432372093], [-0.020330000668764114, -0.1449500024318695, -0.15973499417304993], [-0.0037239999510347843, 0.042761001735925674, 0.01974399946630001], [-0.026534000411629677, -0.03438200056552887, 0.007366000209003687], [-0.015549999661743641, -0.011694000102579594, -0.00699200015515089], [-0.01029600016772747, 0.008213000372052193, -0.040387000888586044], [0.03533000126481056, 0.009599000215530396, -0.03666599839925766], [-0.05423299968242645, -0.09857399761676788, 0.027341999113559723], [0.0586870014667511, 0.04696499928832054, -0.09152600169181824], [-0.020380999892950058, -0.010816000401973724, 0.0016009999671950936], [0.007643999997526407, 0.08398199826478958, -0.024258999153971672], [0.03195900097489357, 0.030050000175833702, -0.06199299916625023], [-0.02630399912595749, -0.055052001029253006, 0.0014149999478831887], [0.028186000883579254, 0.0577239990234375, -0.05203999951481819], [0.009198999963700771, -0.015030999667942524, 0.08043699711561203], [0.05843700096011162, 0.024980999529361725, 0.048562999814748764], [-0.11901699751615524, 0.010351000353693962, 0.05466200038790703], [0.04979800060391426, 0.07141800224781036, -0.11275800317525864], [-0.0827609971165657, 0.040963999927043915, -0.07597800344228745], [-0.02917799912393093, -0.022461000829935074, 0.12156599760055542], [-0.015468000434339046, -0.006752000190317631, -0.13929900527000427], [-0.0128370001912117, 0.12585100531578064, -0.018338000401854515], [-0.04590899869799614, -0.13069500029087067, 0.028150999918580055], [0.0797630026936531, 0.1402990072965622, 0.026134999468922615], [-0.031463999301195145, -0.06919199973344803, 0.13766400516033173], [0.09318599849939346, 0.0671439990401268, 0.11203599721193314], [-0.013794999569654465, -0.017903000116348267, 0.032503001391887665], [-0.008047999814152718, -0.006699000019580126, -0.033132001757621765], [-0.018226999789476395, 0.015261000022292137, 0.029346000403165817], [-0.02293200045824051, 0.035930000245571136, -0.030946999788284302], [0.035937998443841934, -0.02437499910593033, -0.004819999914616346], [-0.031644999980926514, 0.01669199950993061, 0.018369000405073166], [0.0054259998723864555, -0.018012000247836113, -0.00559299997985363], [0.0047109997831285, -0.010397999547421932, 0.00043799998820759356], [-0.11918900161981583, -0.03594300150871277, 0.024730000644922256], [0.08584900200366974, 0.07722800225019455, 0.03826799988746643], [-0.0529169999063015, 0.11256100237369537, 0.039406001567840576], [-0.08464399725198746, -0.1110529974102974, -0.012264000251889229], [0.09781599789857864, -0.0780080035328865, -0.015069999732077122], [0.049639999866485596, 0.07197599858045578, -0.0923750028014183], [-0.10961899906396866, 0.08158499747514725, 0.04287099838256836], [0.065932996571064, -0.030135000124573708, 0.13012300431728363], [-0.00878399983048439, -0.1496880054473877, -0.049665000289678574], [0.07436399906873703, 0.005905999802052975, 0.13160300254821777], [-0.13457100093364716, 0.06313099712133408, 0.020586000755429268], [-0.019314000383019447, -0.009854000061750412, -0.061051998287439346], [-0.0073899999260902405, 0.03125999867916107, 0.01024600025266409], [-0.01196100004017353, -0.005553000140935183, -0.006134999915957451], [-0.030981000512838364, 0.07509200274944305, -0.007689000107347965], [0.006696000229567289, 0.013623000122606754, -0.004672999959439039], [0.013035000301897526, -0.01656400039792061, 0.012791999615728855], [0.019375000149011612, -0.0027630000840872526, -0.020535999909043312], [0.030493000522255898, -0.032554998993873596, -0.0386429987847805], [-0.052053000777959824, 0.15887099504470825, -0.021549999713897705], [-0.07928399741649628, 0.059992000460624695, -0.051249999552965164], [0.05118300020694733, -0.11976400017738342, 0.09123200178146362], [0.0759970024228096, -0.12870700657367706, -0.010742000304162502], [-0.08664000034332275, -0.03817899897694588, 0.09914299845695496], [-0.045618001371622086, 0.09162300080060959, -0.02517700009047985], [0.08254300057888031, -0.06588900089263916, -0.08894500136375427], [0.03391600027680397, -0.13521799445152283, -0.0028280001133680344], [-0.066382996737957, 0.013996000401675701, 0.07785999774932861], [-0.10233499854803085, -0.08891499787569046, 0.01704300008714199], [-0.021494999527931213, 0.08555799722671509, 0.021846000105142593], [0.1255359947681427, 0.04663899913430214, -0.014134000055491924], [-0.05875200033187866, -0.030768999829888344, -0.19479599595069885], [-0.028528999537229538, 0.06669499725103378, -0.016076000407338142], [0.004333999939262867, 0.010904000140726566, 0.029573999345302582], [-0.013731000013649464, -0.028332000598311424, -0.04656599834561348], [0.008329000324010849, -0.03481899946928024, 0.011339999735355377], [0.01148299966007471, -0.03800699859857559, -0.004532000049948692], [-0.026047000661492348, 0.047398000955581665, -0.05387600138783455], [-0.004387000110000372, 0.016395000740885735, 0.011264000087976456], [-0.014891999773681164, -0.08822300285100937, -0.014473999850451946], [-0.08970300108194351, 0.09129100292921066, 0.057055000215768814], [0.05268299952149391, -0.1082570031285286, -0.08014100044965744], [-0.03588100150227547, 0.11259099841117859, 0.05443999916315079], [0.09459999948740005, -0.008445999585092068, -0.1109749972820282], [-0.04992999881505966, -0.0448869988322258, -0.10778799653053284], [0.03158999979496002, -0.0321430005133152, 0.02144699916243553], [-0.04199200123548508, -0.020222000777721405, 0.0017859999788925052], [-0.013678000308573246, -0.023128999397158623, -0.03408600017428398], [-0.03173999860882759, -0.02363000065088272, -0.026357999071478844], [0.031509000808000565, -0.14636600017547607, 0.028181999921798706], [0.10919400304555893, -0.11684100329875946, -0.0024790000170469284], [0.05473700165748596, 0.11502700299024582, -0.07661399990320206], [-0.05589300021529198, 7.999999797903001e-05, 0.005578000098466873], [0.02281000092625618, 0.015270000323653221, -0.020263999700546265], [-0.007532999850809574, -0.0014059999957680702, 0.03802499920129776], [0.018184000626206398, -0.013925000093877316, 0.02592799998819828], [-0.08278000354766846, -0.09762600064277649, -0.06359700113534927], [-0.06768900156021118, -0.06761600077152252, 0.0344420000910759], [0.09803500026464462, -0.05948299914598465, 0.09571699798107147], [-0.005278000142425299, -0.0022770001087337732, 0.011001000180840492], [0.03823700174689293, -0.03653800114989281, -0.0054709999822080135], [-0.01195400021970272, -3.400000059627928e-05, 0.00737700005993247], [0.03718499839305878, -0.07855000346899033, -0.0035800000187009573], [0.019161000847816467, 0.006068000104278326, -0.015785999596118927], [-0.009177999570965767, 0.0010359999723732471, 0.03647800162434578], [0.0008060000254772604, 0.01024600025266409, -0.024268999695777893], [-0.11973100155591965, 0.028265999630093575, -0.029110999777913094], [0.027615999802947044, 0.15561999380588531, 0.04819599911570549], [-0.11693400144577026, 0.015018000267446041, 0.07793299853801727], [0.15512600541114807, 0.007199999876320362, -0.013788999989628792], [-0.019260000437498093, -0.020103000104427338, 0.1641390025615692], [0.12223699688911438, -0.08315499871969223, 0.008956000208854675], [-0.08122699707746506, -0.07800199836492538, 0.06348700076341629], [0.041703999042510986, -0.04402200132608414, -0.030348999425768852], [-0.03156699985265732, 0.010447000153362751, 0.016265999525785446], [0.007410999853163958, 0.016155999153852463, 0.00646999990567565], [-0.021828999742865562, 0.004271999932825565, 0.05755599960684776], [0.011168000288307667, -0.0665379986166954, -0.02645999938249588], [-0.06323300302028656, 0.0793360024690628, -0.09258399903774261], [0.04860199987888336, -0.13628000020980835, 0.06670799851417542], [0.013670999556779861, 0.15154500305652618, -0.0010590000310912728], [0.10639999806880951, 0.07438000291585922, -0.08355800062417984], [0.03000199981033802, 0.05372399836778641, 0.11740399897098541], [-0.03288999944925308, -0.04494800046086311, -0.08696600049734116], [-0.06121300160884857, -0.012198000214993954, 0.008977999910712242], [0.039845000952482224, 0.01711999997496605, -0.005557999946177006], [-0.0023990001063793898, -0.00890200026333332, 0.024670999497175217], [0.011807000264525414, 0.0024949999060481787, 0.034685999155044556], [-0.041186001151800156, -0.06533399969339371, -0.05254900082945824], [-0.00534099992364645, 0.030378000810742378, 0.07999499887228012], [-0.09253799915313721, 0.07600200176239014, 0.07990799844264984], [0.02772199921309948, -0.12700599431991577, 0.015371999703347683], [0.002950000111013651, 0.003375000087544322, 0.1133359968662262], [-0.016181999817490578, 0.10658200085163116, -0.0011370000429451466], [-0.07291200011968613, -0.03697099909186363, 0.028891999274492264], [0.001563000027090311, 0.049042001366615295, 0.011522999964654446], [-0.01055699959397316, -0.006717999931424856, 0.03717400133609772], [0.013648999854922295, -0.01115300040692091, 0.022859999909996986], [-0.0005600000149570405, -0.024163000285625458, 0.070203997194767], [0.04119899868965149, 0.10548699647188187, 0.14182500541210175], [0.11903099715709686, 0.10334800183773041, 0.021290000528097153], [0.07203499972820282, -0.08235900104045868, -0.12034700065851212], [-0.03671500086784363, -0.02826800011098385, 0.02785000018775463], [0.04444900155067444, -0.009286999702453613, 0.004062000196427107], [0.029479999095201492, 0.0012290000449866056, -0.026374999433755875], [-0.027977999299764633, 0.002211000071838498, -0.044826000928878784], [-0.0023010000586509705, -0.009344000369310379, -0.0454539991915226], [-0.03203200176358223, -0.021518999710679054, 0.002681999932974577], [0.04308300092816353, -0.01324199978262186, -0.016790000721812248], [0.09271299839019775, 0.0710970014333725, -0.02993899956345558], [-0.0782570019364357, 0.07317899912595749, -0.010263999924063683], [0.009705999866127968, -0.13814499974250793, 0.08671099692583084], [-0.04705499857664108, 0.10001900047063828, 0.167386993765831], [0.05229400098323822, -0.01724799908697605, 0.16598300635814667], [-0.024315999820828438, 0.061813000589609146, -0.1205729991197586], [0.03570599853992462, -0.05990200117230415, 0.09330900013446808], [-0.11492200195789337, 0.05213800072669983, -0.03067599982023239], [-0.011442000046372414, 0.07911500334739685, -0.12310899794101715], [0.11781399697065353, -0.040973000228405, -0.01334299985319376], [-0.08964499831199646, 0.006320999935269356, 0.091450996696949], [-0.08213599771261215, -0.0008410000009462237, -0.11818800121545792], [0.06085899844765663, 0.014670000411570072, 0.08366599678993225], [-0.1811169981956482, -0.04104800149798393, 0.003456000005826354], [0.10103800147771835, -0.1330460011959076, -0.1192149966955185], [0.04326799884438515, 0.03246400132775307, 0.11348199844360352], [-0.029012000188231468, 0.008818999864161015, -0.02074199914932251], [-0.0069229998625814915, -0.0008340000058524311, -0.02580600045621395], [0.01410400029271841, 0.027660999447107315, 0.00750399986281991], [0.013307999819517136, 0.02878599986433983, 0.04887399822473526], [-0.017551999539136887, 0.023780999705195427, -0.005520000122487545], [0.018887000158429146, 0.014379000291228294, -0.011522999964654446], [0.027811000123620033, 0.002756000030785799, 0.00774300005286932], [0.08892299979925156, 0.031235000118613243, 0.10783399641513824], [-0.12025800347328186, 0.05938100069761276, 0.08208999782800674], [0.0975160002708435, 0.12105999886989594, 0.01196299958974123], [-0.14543400704860687, -0.04045800119638443, -0.035881999880075455], [-0.0036639999598264694, 0.12511099874973297, -0.10997200012207031], [-0.06562300026416779, -0.09943699836730957, -0.09222900122404099], [0.10674399882555008, 0.06366000324487686, -0.08805599808692932], [0.0038429999258369207, 0.0085249999538064, 0.034147001802921295], [-0.013400999829173088, 0.021066000685095787, -0.008590999990701675], [0.025821000337600708, -0.01565999910235405, 0.005175999831408262], [0.012768000364303589, -0.08222100138664246, 0.001927000004798174], [-0.022763000801205635, -0.020958000794053078, -0.001429000054486096], [-0.010273999534547329, 0.022964000701904297, 0.01923700049519539], [0.01628899946808815, -0.0010349999647587538, -0.021423999220132828], [0.0315760001540184, -0.11467400193214417, -0.008894000202417374], [-0.13486799597740173, -0.0018149999668821692, 0.08313100039958954], [0.09399999678134918, -0.04695500060915947, 0.04543200135231018], [-0.11631499975919724, 0.09766499698162079, -0.004149999935179949], [0.06514699757099152, 0.02931099943816662, 0.13247999548912048], [-0.009526999667286873, 0.14996400475502014, -0.02743699960410595], [0.13016299903392792, -0.02524299919605255, 0.0654349997639656], [-0.0020540000405162573, -0.027928000316023827, -0.031286001205444336], [0.012241000309586525, 0.006180000025779009, 0.04863100126385689], [0.0053010000847280025, 0.03910300135612488, -0.0313589982688427], [0.04718500003218651, 0.029649000614881516, 0.016101999208331108], [0.04106900095939636, 0.006674000062048435, -0.00865700002759695], [0.0240860003978014, 0.0036539998836815357, -0.021852999925613403], [-0.034063998609781265, 0.02770400047302246, 0.011504000052809715], [0.0012809999752789736, 0.09692399948835373, -0.12298300117254257], [-0.09475100040435791, -0.05990000069141388, -0.016832999885082245], [0.031943000853061676, 0.031369999051094055, -0.15856200456619263], [-0.08743499964475632, -0.05468200147151947, 0.049313001334667206], [0.0854950025677681, -0.10509900003671646, -0.08724799752235413], [0.018063999712467194, -0.058713000267744064, 0.12422899901866913], [0.09500899910926819, -0.007513000164180994, -0.08626700192689896], [0.004681000020354986, 0.02330699935555458, 0.056425001472234726], [0.02297299914062023, 0.0009679999784566462, -0.04539899900555611], [0.0056130001321434975, -0.04131300002336502, 0.007964000105857849], [0.04654200002551079, -0.04757700115442276, -0.010676000267267227], [-0.044116999953985214, -0.005872000008821487, 0.05168600007891655], [-0.01969200000166893, 0.012346000410616398, -0.10432799905538559], [0.10796300321817398, 0.05676800012588501, 0.09285999834537506], [-0.06780099868774414, -0.1272760033607483, 0.00943399965763092], [0.11745700240135193, -0.054058000445365906, 0.06637799739837646], [0.04586600139737129, 0.14631600677967072, -0.024667000398039818], [-0.11787399649620056, 0.06832099705934525, 0.01775299943983555], [-0.017604999244213104, -0.0009079999872483313, -0.0559610016644001], [0.007530999835580587, -0.04155600070953369, -0.016426000744104385], [0.040063001215457916, -0.06306599825620651, -0.1123420000076294], [0.06496000289916992, 0.12660999596118927, -0.00824899971485138], [-0.046153001487255096, -0.03999999910593033, -0.15137000381946564], [-0.1195869967341423, 0.046817999333143234, 0.07674799859523773], [-1.4652420282363892, 0.4351789951324463, 0.7213600277900696]], "hash": "9213892305319846805582592213815853306427975094336195234345095405278005850685473668495668910378599302910881277726658233327694056734835040480025884039203262", "id": "MD_9213892305319846805582592"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921420118653591879829839
4921420118653591879829839593607550009755768686701382325290860130844456532270481645276968874639074360506767734245719237834329126217899110424897479590072733
2025-04-16T17:25:54
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-13,177.87291
[ [ 0.9208537969952131, -0.9748439294713643, -0.9932481151623483 ], [ -0.3221233518691064, 1.0032310635239823, 1.1645679978704717 ], [ -0.3117344914341877, -0.6698451911828458, -0.7984395653208297 ], [ -0.2671199217505618, -0.0892746609731478, 1.0468318540562311 ], [ 0.36223168171462494, 0.7816687087878151, 0.581136132203179 ], [ -0.3337057970469583, -0.6647304000170376, -0.5018780301858585 ], [ 0.4896863240881192, 0.07548430703555672, 0.7305708740640414 ], [ -0.5521606955427548, -0.5481503846153116, -0.2870941054968657 ], [ 1.4830081354675564, 0.08962322279221237, 0.4664594964715609 ], [ -1.1567782975871512, -0.5479917400764616, -0.2955722622566082 ], [ -0.5510477001981512, 0.7953943504522506, 0.7349852977417248 ], [ 1.042134455151583, -0.7339567945524769, -0.16714498440726777 ], [ -0.22092633205381573, 0.1990240849663433, -0.43683726653309646 ], [ -0.24363721012301798, 0.43595869003583526, -0.7437733942315211 ], [ -0.3908265995650117, 0.6022020995562242, -0.4943921367286937 ], [ 0.05214605127095422, 0.24620659274535914, -0.0061718348497200575 ] ]
[]
null
null
null
null
null
null
1.668782
1.06119
null
CO_7099143634969920950640477
709914363496992095064047773205032220611914199529134259980051947386635040727338646868699901944753727731119812002076654409029621593948895782482669300755527
3568886370582785937043433439720293468603535116646357150450989847232355930363135074065945851838426065235305503770694531982015055405985896268163639302680096
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.72204327583313, -0.6665923595428467, 0.05815478786826134 ], [ -1.619947910308838, -0.06489841639995575, 0.030071575194597244 ], [ -1.141057014465332, 1.3023978471755981, 0.6484830379486084 ], [ -0.02026933990418911, 1.6460883617401123, -0.27842023968696594 ], [ 0.514633297920227, 0.4092455208301544, -0.7031196355819702 ], [ -0.4689701199531555, -0.6032009124755859, -0.6079552173614502 ], [ 0.08305203169584274, -1.728368878364563, -0.02974940650165081 ], [ 1.3013672828674316, -1.4505373239517212, 0.31975990533828735 ], [ 1.6415555477142334, -0.05267445743083954, 0.013830350711941719 ], [ 2.738420248031616, 0.5452794432640076, 0.3146118223667145 ], [ -3.461111307144165, -0.20188020169734955, 0.5306649208068848 ], [ -1.958129644393921, 2.081204652786255, 0.6959879398345947 ], [ -0.734066903591156, 1.1040393114089966, 1.6627609729766846 ], [ -0.4119929373264313, 2.0734496116638184, -1.0910534858703613 ], [ 1.9322526454925537, -2.196108341217041, 0.8384134769439697 ], [ 2.6677803993225098, 1.516411304473877, 0.0157017782330513 ] ]
[ false, false, false ]
C4H6N6
C2H3N3
A3B3C2
[ "C", "H", "N" ]
[ 0.25, 0.375, 0.375 ]
[ 7, 6, 6, 7, 7, 7, 7, 6, 6, 7, 1, 1, 1, 1, 1, 1 ]
16
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_016__ix_1788" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/6277/MD_4133392517846596963896277.json
null
{"cm5-atomic-charges": [-0.5447800159454346, 0.28677499294281006, -0.03051299974322319, -0.4130620062351227, -0.14764399826526642, -0.1124430000782013, -0.22525900602340698, 0.093190997838974, 0.26841500401496887, -0.5607330203056335, 0.3287599980831146, 0.12743599712848663, 0.12588700652122498, 0.34439000487327576, 0.1531050056219101, 0.30668801069259644, 0.0002119999990100041], "hirshfeld-atomic-charges": [-0.25474101305007935, 0.12784500420093536, -0.0039059999398887157, -0.13756400346755981, -0.03787500038743019, -0.021642999723553658, -0.11538799852132797, 0.03398599848151207, 0.109825998544693, -0.2883400022983551, 0.12908199429512024, 0.06927800178527832, 0.05966300144791603, 0.1282230019569397, 0.08924499899148941, 0.11252100020647049, 0.0002119999990100041], "hirshfeld-atomic-dipoles": [[-0.062345001846551895, 0.14717699587345123, 0.11009500175714493], [0.08344700187444687, 0.04110800102353096, -0.014624999836087227], [-0.0019020000472664833, 0.03567799925804138, -0.0027260000351816416], [-0.10815899819135666, -0.11276999861001968, -0.08931899815797806], [-0.05454599857330322, 0.008666000328958035, 0.11015799641609192], [0.031390998512506485, 0.015306999906897545, 0.10262499749660492], [0.0114139998331666, 0.15032300353050232, -0.06502699851989746], [0.10374400019645691, -0.027400000020861626, 0.03060399927198887], [-0.06740900129079819, -0.0025450000539422035, -0.04174000024795532], [-0.11190500110387802, 0.14028699696063995, -0.09469299763441086], [-0.16728399693965912, 0.08866900205612183, 0.09690800309181213], [-0.11687599867582321, 0.1129470020532608, 0.01090999972075224], [0.05029600113630295, -0.021629000082612038, 0.15129800140857697], [-0.08333300054073334, 0.09890399873256683, -0.1684180051088333], [0.09924100339412689, -0.12071800231933594, 0.08383599668741226], [0.015604999847710133, 0.18216699361801147, -0.05613600090146065], [-0.3786199986934662, 0.7361710071563721, 0.16374899446964264]], "hash": "4133392517846596963896277439462090975319055290495456846212821806861751098872913216296676206805585843149693782391469049146024732627468977117535586088754461", "id": "MD_4133392517846596963896277"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4921480075321250900939722
4921480075321250900939722729619125135029084069093155386610357604701374051406004376067790054358946716862959840720928001972685413002102722559553300842595671
2025-04-16T16:51:12
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-14,469.551605
[ [ -3.9937162018278967, 1.4789255475073975, 0.5464502524214941 ], [ 0.47597781400647327, -1.0846624436680805, -3.4754799429655026 ], [ -0.7352381659859175, 2.825476064392029, 1.261346944676834 ], [ 3.994397004845735, 0.09629489089353371, -3.645746790868786 ], [ -6.010618457346259, -0.16180330113981026, 1.9654456712591308 ], [ 0.520577913078009, -2.4611272383610983, -1.5939653423830606 ], [ 4.25974190708422, 0.6020636783946908, 2.5414524656566773 ], [ 0.3993306564395633, -0.5069014867002264, 1.9177791202385757 ], [ -4.8225669115431655, 0.14467344164555757, 1.2421998159665322 ], [ -1.1545040546292586, 1.481217327529329, -1.008242507656335 ], [ -7.000345880189883, 0.45342444006010696, 0.9780345600530299 ], [ -1.2404668904766647, -2.4883617919621344, -2.669622655722573 ], [ 2.9182053685897507, -2.0025500439532027, 2.046619368069199 ], [ -2.187231750274686, -1.7070563943738328, -4.297983654683019 ], [ 3.3429481938398213, 3.432699238260281, 1.3452203356457877 ], [ -0.36553501074106154, 2.2976850453674276, 1.17486884353168 ], [ -0.3421708263512496, -2.4902014603909213, 1.9473151854115303 ], [ 1.1579471986590237, 0.7749922572748791, -0.8404095609529182 ], [ 2.4893789416763976, -2.478852445699866, 0.9501206226185284 ], [ 0.5045946025017526, -0.5890469193246186, -0.43923913471425563 ], [ 0.8300617808370852, 0.4561629590486279, -0.1250791304735498 ], [ 1.5434533266944401, -0.3466352255929286, -4.46005126624103 ], [ 1.5564710994676358, 2.7419386146382507, -0.933847950485628 ], [ 1.6533380357051302, -2.049370152865516, 1.927860397803203 ], [ 1.6400598425994706, 2.6482657555730422, 2.1556603719700815 ], [ 0.565910463341533, -1.0672503692242057, 1.4892937030560158 ] ]
[]
null
null
null
null
null
null
7.082866
3.653836
null
CO_5034907919126272323335690
5034907919126272323335690313202986233968100555409755365011860248195209628698821379949751820589379514564962200958941331971917584284404818880449619419722176
8812276723480870197981658173837825437910081120961462891365476249713871201493083528519147524911473698276926511075255260936531245064341616371260366798374843
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -4.656014919281006, -0.7826271057128906, 0.08679690212011337 ], [ -3.3225369453430176, -0.3462962806224823, -0.6073862314224243 ], [ -2.5339200496673584, 0.5524879097938538, 0.36373811960220337 ], [ -0.9510243535041809, 0.7118308544158936, 0.35955294966697693 ], [ -0.14515717327594757, 1.7601028680801392, 0.04628536477684975 ], [ 1.1839489936828613, 1.790650725364685, -0.09562654793262482 ], [ 1.7054340839385986, 0.5829433798789978, -0.2991580665111542 ], [ 3.1345276832580566, 0.4758254885673523, -0.4515259861946106 ], [ 3.5434305667877197, -0.7871986031532288, 0.4088173508644104 ], [ 2.288444757461548, -1.7115278244018555, -0.17565006017684937 ], [ 1.3399373292922974, -0.6253688335418701, 0.10424607992172241 ], [ -0.20309464633464813, -0.6721323132514954, 0.18085527420043945 ], [ -5.6001691818237305, 0.005924973636865616, -0.3640419840812683 ], [ -4.325861930847168, -0.46733903884887695, 1.4656682014465332 ], [ -5.386727333068848, -1.9372978210449219, -0.2223946750164032 ], [ -2.8474040031433105, -1.3463670015335083, -1.05265474319458 ], [ -3.431708335876465, 0.41888731718063354, -1.5541430711746216 ], [ -2.8786637783050537, 0.17343316972255707, 1.3869011402130127 ], [ -3.182147741317749, 1.6141122579574585, 0.20093151926994324 ], [ 3.4531352519989014, 1.3711073398590088, -0.050205767154693604 ], [ 4.491733551025391, -1.2562938928604126, 0.2357940524816513 ], [ 3.185692071914673, -0.6447731256484985, 1.7672666311264038 ], [ 1.8712654113769531, -2.762585401535034, 0.25704243779182434 ], [ 2.150503396987915, -1.5471312999725342, -1.3485705852508545 ], [ -0.7012260556221008, -1.4439557790756226, -0.8033983707427979 ], [ -0.6155314445495605, -1.2710729837417603, 0.9527552723884583 ] ]
[ false, false, false ]
C8H14N4
C4H7N2
A7B4C2
[ "C", "H", "N" ]
[ 0.3076923076923077, 0.5384615384615384, 0.15384615384615385 ]
[ 6, 6, 6, 6, 7, 7, 6, 7, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
26
3
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_026__ix_1792" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/7048/MD_8258188867008146330667048.json
null
{"cm5-atomic-charges": [-0.18377900123596191, -0.1626259982585907, -0.13234199583530426, 0.1068819984793663, -0.25568100810050964, -0.3052859902381897, 0.3753400146961212, -0.4812529981136322, -0.009012999944388866, -0.018056999891996384, -0.3460110127925873, -0.03982299938797951, 0.05619199946522713, 0.06749200075864792, 0.07346700131893158, 0.07589100301265717, 0.08488199859857559, 0.07604700326919556, 0.09472499787807465, 0.32681798934936523, 0.12125200033187866, 0.08419699966907501, 0.12730400264263153, 0.12122099846601486, 0.04889800027012825, 0.09325099736452103, -1.2000000424450263e-05], "hirshfeld-atomic-charges": [-0.10688699781894684, -0.07727699726819992, -0.052115000784397125, 0.038412000983953476, -0.16434599459171295, -0.21285299956798553, 0.16377399861812592, -0.18328499794006348, 0.018950000405311584, -0.0009469999931752682, -0.10560300201177597, -0.013144999742507935, 0.025919999927282333, 0.04337099939584732, 0.050227999687194824, 0.03314799815416336, 0.04420600086450577, 0.02495799958705902, 0.055431000888347626, 0.13426800072193146, 0.060398999601602554, 0.05017499998211861, 0.08018600195646286, 0.05371199920773506, 0.013212000019848347, 0.026095999404788017, -1.2000000424450263e-05], "hirshfeld-atomic-dipoles": [[0.05331899970769882, -0.0114120002835989, -0.04598899930715561], [0.00609700009226799, 0.002959999954327941, 0.015721000730991364], [0.06731799989938736, -0.005288999993354082, -0.03068700060248375], [-0.07000599801540375, -0.028681999072432518, 0.036472998559474945], [0.17188799381256104, -0.16847600042819977, -0.018933000043034554], [-0.13047100603580475, -0.14939400553703308, 0.038054998964071274], [-0.026443000882864, -0.01433700043708086, -0.11041100323200226], [-0.04587399959564209, 0.037957001477479935, 0.15682899951934814], [0.05710500106215477, 0.041710998862981796, -0.04646499827504158], [0.0044559999369084835, -0.04662900045514107, 0.031060000881552696], [-0.0389069989323616, -0.04901900142431259, -0.03869599848985672], [0.09611400216817856, 0.04402900114655495, 0.01958799920976162], [-0.09424199908971786, 0.07218600064516068, -0.0675939992070198], [0.04908499866724014, 0.03800699859857559, 0.10564599931240082], [-0.093019999563694, -0.09742499887943268, -0.04492099955677986], [0.031773000955581665, -0.11879300326108932, -0.058173999190330505], [-0.0014349999837577343, 0.10107500106096268, -0.10471999645233154], [-0.021717000752687454, -0.03968000039458275, 0.11642300337553024], [-0.08442399650812149, 0.11217600107192993, -0.02943599969148636], [0.07911500334739685, 0.17132100462913513, 0.07862599939107895], [0.15505699813365936, -0.08453299850225449, -0.02809399925172329], [-0.030323000624775887, 0.002828999888151884, 0.1168849989771843], [-0.05862899869680405, -0.1406089961528778, 0.05342999845743179], [-0.037429001182317734, 0.031096000224351883, -0.13585799932479858], [-0.040814999490976334, -0.06962399929761887, -0.05212600156664848], [-0.06946799904108047, -0.08330699801445007, 0.11314400285482407], [-0.07187499850988388, -0.45186400413513184, 0.06977599859237671]], "hash": "8258188867008146330667048755619403294324789000841224643116285798935779731188239576418313436943092252057044760862741037707238950242582085359959051430344297", "id": "MD_8258188867008146330667048"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4925442875001716821389073
4925442875001716821389073504429403453718751000127297735547770769316834925372939842083350620305871637188521226378843764917192689112465948885587852271208249
2025-04-16T15:43:54
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-27,522.432369
[ [ 0.17697658689254192, 0.9632025627994507, -1.556479209092625 ], [ 2.1050984820877776, 3.328655385277708, 3.136800918393953 ], [ 4.042869044368337, 0.10970394040116656, -3.918951947127997 ], [ 0.11613012128416424, -2.8948032210179586, -2.6335881453051937 ], [ -0.37557193879402956, 2.631669813514012, 4.427835375490414 ], [ 0.2160418795802773, -0.9408002306185073, -3.764883669659276 ], [ 1.9346183510472799, -0.035957234561134956, -0.9964964254517492 ], [ 0.6104912513685635, -0.2164890747132723, 2.1719805867794806 ], [ -6.464495110369822, -4.656240935903356, -1.4263717309871358 ], [ -3.123905803698718, -4.515144003604768, -2.394295210603703 ], [ 0.3679027424695321, -2.9650664311082595, -1.7859026288120172 ], [ -0.15568101578199162, 0.19251561673228393, 2.123322228622753 ], [ 0.9828844199074741, 3.1128570478728856, -0.6606677313232583 ], [ 2.6539956111091207, 5.0712542385727035, 2.716785396290678 ], [ 0.8134123659382829, -4.0016429547735335, -2.298441267897665 ], [ 3.387025222099558, -0.6594976138076374, 1.6223152735310409 ], [ -1.9385833494450961, -0.6139394132287906, -0.31654405658946705 ], [ -0.7605810481879239, 3.5187160031138647, 0.48435272510307276 ], [ 0.2500023787492614, 3.61546464019683, 0.17416883198067618 ], [ 1.7069566459864665, -6.244824021551436, -0.1071525636805591 ], [ -3.803363434751506, 1.8298008398407428, -0.5317626571778779 ], [ -4.079884211187529, -1.4131606450282612, 3.0718947238308543 ], [ -0.6619286259536014, -3.541635830739428, -1.6511771247564608 ], [ -1.2159827161906962, 4.270848038506851, 2.8923184319212853 ], [ -2.7575901908672953, 2.167437574860563, 0.18936841065817733 ], [ 5.133205691271008, 1.3707801503162536, 0.2289951048070751 ], [ 0.1846269916953849, 0.5908525780136074, -0.46830093888081414 ], [ -0.6733884383960705, 0.1832637130495539, -0.10715233559735629 ], [ 0.28500874077348587, -0.5732448081817132, -0.4725615837946409 ], [ 1.0437093443244743, 0.31542416806362267, 1.850590471722283 ] ]
[]
null
null
null
null
null
null
8.093504
3.854922
null
CO_3254136137438929318248580
3254136137438929318248580017981763715716694809544406664901998426834001907896939414437685719308325315614397701668913320567360480915489864955210469839414314
10390825604621699630931854291093150798675522233792233025735503826007841861223248962173275145045755626239567538950395166905905697267482306797994403176440567
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 5.060230255126953, 1.9753092527389526, -0.5209382176399231 ], [ 3.921754837036133, 1.7914925813674927, -0.18121565878391266 ], [ 3.146451950073242, 2.892242670059204, 0.21466033160686493 ], [ 3.608452558517456, 0.4686449468135834, 0.28553104400634766 ], [ 2.2895562648773193, 0.03551264852285385, 0.22818623483181 ], [ 1.8602861166000366, -1.2945799827575684, 0.4098908305168152 ], [ 2.8389103412628174, -2.3231472969055176, -0.23138883709907532 ], [ 4.216694355010986, -1.836774230003357, -0.3533881902694702 ], [ 4.629751682281494, -0.4700902998447418, 0.08635903149843216 ], [ 0.36128562688827515, -1.361288070678711, 0.4469473958015442 ], [ -0.5137966871261597, -0.25563281774520874, 0.5492640733718872 ], [ -1.6430788040161133, -0.7507442831993103, 0.05936079099774361 ], [ -1.6630067825317383, -2.161654472351074, -0.0899498239159584 ], [ -0.36253777146339417, -2.5974082946777344, -0.03509114682674408 ], [ -2.9747836589813232, -0.019007891416549683, 0.029098572209477425 ], [ -3.285968780517578, 1.3356281518936157, -0.18306033313274384 ], [ -2.1948230266571045, 2.1944351196289062, -0.1106986552476883 ], [ -4.571760177612305, 1.6921217441558838, -0.21971982717514038 ], [ -5.64945125579834, 0.8451694250106812, -0.02907431684434414 ], [ -5.378514289855957, -0.41382184624671936, -0.0025797251146286726 ], [ -4.003569602966309, -0.951477587223053, -0.18557237088680267 ], [ 2.517206907272339, 2.523059606552124, 0.7244857549667358 ], [ 1.7749325037002563, 1.0560386180877686, 0.669985294342041 ], [ 2.851079225540161, -3.5776326656341553, -0.889913022518158 ], [ 5.133450031280518, -2.6276164054870605, -0.5522641539573669 ], [ 5.59218168258667, -0.3311227560043335, 0.1920052468776703 ], [ -4.7943315505981445, 2.740607738494873, -0.11109180003404617 ], [ -6.607908248901367, 1.2644519805908203, 0.18403367698192596 ], [ -6.216812610626221, -1.076977252960205, 0.2092764973640442 ], [ -4.028843879699707, -1.882445216178894, -0.8158659934997559 ] ]
[ false, false, false ]
C15H9FN2O3
C15FH9N2O3
A15B9C3D2E
[ "C", "F", "H", "N", "O" ]
[ 0.5, 0.03333333333333333, 0.3, 0.06666666666666667, 0.1 ]
[ 8, 6, 8, 6, 6, 6, 6, 6, 6, 6, 7, 6, 8, 7, 6, 6, 9, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
30
5
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_030__ix_228" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/4527/MD_1560791231315758650314527.json
null
{"cm5-atomic-charges": [-0.31527799367904663, 0.2771899998188019, -0.43281400203704834, -0.044732000678777695, -0.06679999828338623, 0.000901999999769032, -0.04652800038456917, -0.0968950018286705, -0.06153300032019615, 0.21468700468540192, -0.35623899102211, 0.2656809985637665, -0.04503599926829338, -0.23580799996852875, -0.008054000325500965, 0.07156500220298767, -0.08231999725103378, -0.10375799983739853, -0.10070600360631943, -0.10753200203180313, -0.07211499661207199, 0.37096598744392395, 0.11866799741983414, 0.1246189996600151, 0.1055459976196289, 0.1322540044784546, 0.12037099897861481, 0.12876999378204346, 0.11116000264883041, 0.13385500013828278, 8.600000001024455e-05], "hirshfeld-atomic-charges": [-0.26804301142692566, 0.22767500579357147, -0.20369599759578705, -0.038061998784542084, -0.033675000071525574, -0.002858000108972192, -0.02365799993276596, -0.05652200058102608, 0.0027920000720769167, 0.10135000199079514, -0.20031499862670898, 0.15980300307273865, -0.04975999891757965, -0.14109200239181519, -0.00938200019299984, 0.09216199815273285, -0.09774000197649002, -0.051697999238967896, -0.04113300144672394, -0.05205399915575981, -0.02684600092470646, 0.1595340073108673, 0.06500600278377533, 0.09942799806594849, 0.06668999791145325, 0.056602999567985535, 0.06119399890303612, 0.07010900229215622, 0.055376000702381134, 0.0789019986987114, 8.600000001024455e-05], "hirshfeld-atomic-dipoles": [[-0.023430999368429184, -0.03177599981427193, 0.03749899938702583], [-0.116737000644207, 0.05937900021672249, -0.07013499736785889], [-0.031314000487327576, -0.09020400047302246, 0.04924999922513962], [0.03763199970126152, 0.06554599851369858, 0.060155998915433884], [-0.046994999051094055, 0.01659099943935871, -0.05908000096678734], [-0.030269000679254532, -0.06396300345659256, 0.06586399674415588], [-0.07054100185632706, -0.019703999161720276, 0.015908999368548393], [0.05982299894094467, 0.01044199988245964, -0.034703001379966736], [0.09957599639892578, 0.022022999823093414, 0.028426000848412514], [0.04113300144672394, 0.03543800115585327, 0.049591999500989914], [0.00495699979364872, -0.09432300180196762, -0.010370999574661255], [-0.0499969981610775, -0.06679599732160568, -0.06917600333690643], [0.06526099890470505, 0.040185000747442245, 0.020246999338269234], [-0.1081250011920929, 0.16878600418567657, 0.01587899960577488], [0.07959400117397308, 0.04165799915790558, 0.05520100146532059], [0.12388700246810913, 0.10414600372314453, -0.024546999484300613], [-0.04469899833202362, -0.031261999160051346, 0.0036460000555962324], [-0.0353659987449646, 0.046039000153541565, -0.030375000089406967], [-0.11038800328969955, 0.08545900136232376, 0.004606000147759914], [-0.023592999204993248, -0.08406899869441986, 0.011105000041425228], [-0.01368900015950203, -0.07140599936246872, -0.009278999641537666], [-0.12700200080871582, -0.030539000406861305, 0.12238200008869171], [-0.02603200078010559, 0.12672099471092224, 0.06171000003814697], [0.03353000059723854, -0.1330849975347519, -0.08751899749040604], [0.12601199746131897, -0.09504999965429306, -0.017761999741196632], [0.1806430071592331, 0.004344000015407801, 0.03160399943590164], [-0.04232100024819374, 0.15960299968719482, 0.024669000878930092], [-0.15029999613761902, 0.06638900190591812, 0.03727300092577934], [-0.13008099794387817, -0.08799400180578232, 0.03768699988722801], [-0.03856600075960159, -0.12967200577259064, -0.11886599659919739], [-0.3673990070819855, 0.022905999794602394, 0.20089200139045715]], "hash": "156079123131575865031452732853170135385566185722075349277964812145218529132972230296422841111540310826119055568628181251020596674391908354857757733924469", "id": "MD_1560791231315758650314527"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4925838132199226711004082
4925838132199226711004082696539276879915142716659124402160102143814460816713949449264133635400359066495926646001808091392864241758880271825468780290973533
2025-04-17T17:35:57
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-16,516.551577
[ [ -4.175982456346365, -1.0790824134536765, -0.21902472636417425 ], [ -1.9574240357011208, -1.2096213236085882, 0.8557414152167657 ], [ 4.7534972355106415, -3.745369479047903, 1.7530726367090976 ], [ -1.4166311590423646, 4.514011494475034, -3.4843709303223487 ], [ 1.7485503043339026, -3.567172634348987, 3.3542398329340783 ], [ 3.928938544820876, 1.8751810848362342, 3.1066742697811636 ], [ -1.095345860888152, -3.7238712686829367, -1.0864614626016094 ], [ -0.8344445262921546, -3.343134512473947, 1.0557556853942833 ], [ -1.2698050807998844, 1.272996218233112, -0.9179101044944669 ], [ -4.134065426702486, -4.017014343459203, -0.8024040568670842 ], [ 2.1168247970814527, 6.3752499038080614, 1.1899135157005996 ], [ -2.30664192342731, 0.1739406727501223, -3.1249377534785863 ], [ -4.107899721675019, -2.736799545282631, 0.30540771681375223 ], [ 1.3483910976462299, 1.485135492842833, 0.5711823278063497 ], [ 0.04990637558957788, 1.1293480992832519, -0.013720137573256371 ], [ 2.9372781928610894, -0.469215603209277, -1.2215583874816685 ], [ -2.0466384256879238, -0.709949821011963, -1.6374820969263595 ], [ -0.5155344359269493, 0.9374050347464905, -3.0622886702905907 ], [ -2.2095897836291263, 3.2372558568375807, 1.2124503662860506 ], [ -1.2926316477380724, -1.235718705045522, -0.7396490417026681 ], [ -0.8616907374791127, 2.1403228409687416, 0.5762574831800233 ], [ 3.8760390555354522, 1.7059151673972357, -0.5051052554502876 ], [ 1.5194786395984143, 2.0378786115152767, 0.0789434295608082 ], [ 1.8106148863008056, 1.8390312150033845, 0.9736023458855266 ], [ 4.097349910526644, 0.16860618677484263, -2.220164126393094 ], [ -0.5284720247830649, -3.899135267504529, 3.8765682085659936 ], [ 0.5659283552016653, 0.8438069869718069, 0.12526774261099258 ] ]
[]
null
null
null
null
null
null
6.822071
3.785573
null
CO_1003120517703970379898809
1003120517703970379898809307572504495752807794808213818641785862610385473050281171197013977284172526082339975391181015051914111541010703799593018399587290
1005535382001171948482804466861732510449993372665174925731744490142151354038117128515074654204974070785693058142887111189009772199799440069720618543691704
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.145311117172241, 2.812622547149658, -0.011214043013751507 ], [ 2.5479001998901367, 1.4686861038208008, 0.00290035386569798 ], [ 1.305393099784851, 0.7168262004852295, -0.2013094425201416 ], [ 1.5879123210906982, -0.6194636821746826, 0.04255915433168411 ], [ 3.0332412719726562, -1.109830617904663, 0.39586493372917175 ], [ 0.38695982098579407, -1.373613715171814, -0.4608233571052551 ], [ 0.5139771103858948, -2.7610504627227783, -0.08528909832239151 ], [ -0.8229471445083618, -0.7063297033309937, -0.2221388816833496 ], [ -1.889743685722351, -1.5410733222961426, 0.17499151825904846 ], [ -2.9771621227264404, -0.6166582107543945, 0.22998078167438507 ], [ -2.6237876415252686, 0.6051455736160278, -0.11896533519029617 ], [ -3.122471332550049, 2.01631760597229, 0.374191552400589 ], [ -1.1683228015899658, 0.6169333457946777, -0.3763631284236908 ], [ 2.9964840412139893, 3.349144458770752, 0.2527390718460083 ], [ 1.8210419416427612, 2.9323410987854004, -1.0506346225738525 ], [ 1.1284682750701904, 3.0319013595581055, 0.6582409143447876 ], [ 3.862741708755493, -0.34773698449134827, 0.6963828802108765 ], [ 2.995485782623291, -1.6044188737869263, 1.5553510189056396 ], [ 3.6044092178344727, -2.0937087535858154, -0.19865506887435913 ], [ 1.4712467193603516, -2.9643423557281494, -0.6249748468399048 ], [ 0.8453891277313232, -3.2851054668426514, 0.8646710515022278 ], [ -0.5653889179229736, -3.39320969581604, -0.2885695695877075 ], [ -2.2197444438934326, -2.6472878456115723, 0.15628118813037872 ], [ -4.030869007110596, -1.1338798999786377, 0.11803105473518372 ], [ -4.232597351074219, 1.936923623085022, 0.7999808192253113 ], [ -3.1141228675842285, 2.912336826324463, -0.644345223903656 ], [ -0.5574657320976257, 1.3421363830566406, -0.1023050844669342 ] ]
[ false, false, false ]
C8H14N4O
C8H14N4O
A14B8C4D
[ "C", "H", "N", "O" ]
[ 0.2962962962962963, 0.5185185185185185, 0.14814814814814814, 0.037037037037037035 ]
[ 6, 8, 7, 6, 6, 7, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
27
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_027__ix_4317" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/2396/MD_4056460769081651001172396.json
null
{"cm5-atomic-charges": [-0.12583400309085846, -0.186272993683815, -0.25985801219940186, 0.24311000108718872, -0.1876560002565384, -0.3190769851207733, -0.11457599699497223, 0.21737800538539886, -0.1667409986257553, -0.15197600424289703, 0.11961899697780609, -0.5099359750747681, -0.44904500246047974, 0.11995100229978561, 0.09925699979066849, 0.0881040021777153, 0.11324600130319595, 0.07864300161600113, 0.0981530025601387, 0.09732100367546082, 0.08722099661827087, 0.10151000320911407, 0.11010400205850601, 0.09664600342512131, 0.2528020143508911, 0.19933000206947327, 0.3485499918460846, -2.700000004551839e-05], "hirshfeld-atomic-charges": [-0.02136800065636635, -0.14278799295425415, -0.12084300071001053, 0.13215500116348267, -0.09228699654340744, -0.09994100034236908, -0.05342400074005127, 0.0885389968752861, -0.132424995303154, -0.12015199661254883, 0.0346749983727932, -0.2661769986152649, -0.11466299742460251, 0.05051400139927864, 0.031690001487731934, 0.04186899960041046, 0.06433100253343582, 0.04309999942779541, 0.06575500220060349, 0.030604999512434006, 0.036674000322818756, 0.05843900144100189, 0.06137299910187721, 0.05096200108528137, 0.13224899768829346, 0.11826799809932709, 0.12284500151872635, -2.700000004551839e-05], "hirshfeld-atomic-dipoles": [[0.04856399819254875, -0.013787999749183655, 0.019206000491976738], [-0.10206999629735947, 0.040658000856637955, -0.01968500018119812], [0.0908690020442009, 0.028824999928474426, 0.03006800077855587], [0.0022789998911321163, -0.11227799952030182, 0.02974800020456314], [-0.038665998727083206, 0.038297999650239944, -0.043561000376939774], [-0.030233999714255333, 0.014094999991357327, 0.07580500096082687], [-0.028179999440908432, 0.06232599914073944, 0.019859999418258667], [0.11616300046443939, 0.0866599977016449, -0.061101000756025314], [-0.0025049999821931124, -0.09983500093221664, -0.018610000610351562], [-0.07128799706697464, -0.04306500032544136, 0.03119800053536892], [0.02885800041258335, 0.13409100472927094, -0.013274000026285648], [-0.11336600035429001, -0.12665799260139465, -0.12849299609661102], [0.029360000044107437, 0.05298500135540962, 0.06593199819326401], [0.14072300493717194, 0.08925499767065048, 0.03925300016999245], [-0.037804000079631805, 0.022856999188661575, -0.13891899585723877], [-0.10361500084400177, 0.03748299926519394, 0.056866999715566635], [0.1427379995584488, 0.07676800340414047, 0.06947299838066101], [0.017612000927329063, -0.04028499871492386, 0.12996800243854523], [0.08364000171422958, -0.11709000170230865, -0.05596600100398064], [0.12301299721002579, -0.02221599966287613, -0.0532820001244545], [0.04973499849438667, -0.10575500130653381, 0.09506600350141525], [-0.11038299649953842, -0.07664400339126587, -0.00034500000765547156], [-0.07646399736404419, -0.14945100247859955, -0.00011600000289035961], [-0.12381099909543991, -0.08384200185537338, -0.02743300050497055], [-0.17153899371623993, -0.0073529998771846294, 0.08185700327157974], [0.009441000409424305, 0.10612600296735764, -0.10968499630689621], [0.058292001485824585, 0.1477770060300827, 0.049646999686956406], [-0.06863900274038315, -0.060054998844861984, 0.12347900122404099]], "hash": "4056460769081651001172396441893858497460563286623553357683102388156047752229254633395189719895917202828625625514913105510971280235748810180450934998691415", "id": "MD_4056460769081651001172396"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_4925241302071665341000191
4925241302071665341000191452032676350426184856585669247141381865658148130183422151246181448435296506262060864159093359514323831912989843511704589586352200
2025-04-16T19:57:46
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-15,556.769591
[ [ -0.31686456417458475, 0.6898906129161636, -2.4719130395966573 ], [ 2.55345653530623, -2.0384418249707728, -0.1670422582669756 ], [ -5.625560487461804, -1.1299277347293508, -0.8481328129964839 ], [ 0.47396383932557595, 0.7138630698653174, -1.08511648129716 ], [ 0.38798752122662533, -0.535264291877877, 3.5228158240271252 ], [ 0.03071184992260125, 0.3681361222711727, 1.5459876858738593 ], [ 1.0323991544630549, -0.3183992853612018, 0.0056608413602919115 ], [ -5.495287877117474, -1.0901635064091528, -3.441957591629135 ], [ -2.3838615698332974, -5.8196886904518905, -0.7936031370327739 ], [ 0.46780685997835064, -1.9211770531090262, 0.6469420389736665 ], [ 0.3819016531535236, -0.3584759116415285, 0.0059783882195286195 ], [ 4.1804443720153905, 7.1158650552727165, 1.101683431446854 ], [ -1.609387923076474, -1.107357533311132, -0.744859779869129 ], [ 3.081922883351803, -0.7301693462567665, 1.298345385394485 ], [ -1.5238676700128504, 2.5066453469814047, 1.9653755230029748 ], [ 0.4223245097357304, 0.8249669089376566, 0.2844961364464378 ], [ -0.43407695292741716, 0.9527889933508932, 0.4336438482678408 ], [ -0.25215277252802293, -0.4132437824967165, 0.012862921701503688 ], [ -0.06405310636375235, -0.6523937850577736, -0.40058835790506686 ], [ 1.1428450495229936, 1.0122264623025636, -0.9728991400286556 ], [ 0.035725761788495645, -0.026644961689569757, -1.4947340449799817 ], [ 0.8856300463361234, -1.0211741156640213, 0.971041731795205 ], [ 1.5454027791715175, 2.4443684955804112, 1.2887297016745467 ], [ 1.0825900290021053, 0.5337713606025322, -0.662717185613483 ] ]
[]
null
null
null
null
null
null
8.326185
2.710513
null
CO_5215811181448904152754488
5215811181448904152754488309607480206815195861749724323778490298887359487687192693987344516708855256172924370280722081704432055613855775119463083275442871
5146288338307430337003311587456777060138360082712665310422340541057410101777656308380021254951327561945470741879964622340311600934131955413432965308066336
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.171963930130005, 2.2871599197387695, -0.34057074785232544 ], [ 1.0790044069290161, 1.9230949878692627, 0.6906110048294067 ], [ 0.30687016248703003, 0.9483379125595093, 0.014405963011085987 ], [ -1.222004771232605, 0.9026508927345276, 0.3359927535057068 ], [ -2.34037709236145, 1.6913255453109741, -0.505775511264801 ], [ -1.6177912950515747, -0.5877481698989868, 0.1380399912595749 ], [ -2.7673990726470947, -0.9707205295562744, 0.14749011397361755 ], [ -0.3158024251461029, -1.2869502305984497, -0.25300005078315735 ], [ 0.45263978838920593, -2.443972110748291, 0.18594305217266083 ], [ 1.7681148052215576, -2.1229746341705322, -0.19343169033527374 ], [ 1.8841750621795654, -0.7385441660881042, -0.02109694853425026 ], [ 0.6712797284126282, -0.3728126287460327, -0.10102471709251404 ], [ 2.9967384338378906, 3.0200066566467285, 0.02752871997654438 ], [ 1.351324200630188, 2.776707410812378, -1.125881314277649 ], [ 2.6967217922210693, 1.3380423784255981, -0.922992467880249 ], [ 1.4227901697158813, 1.3850901126861572, 1.5922884941101074 ], [ 0.4567268192768097, 2.7554595470428467, 0.9082533121109009 ], [ -1.305159330368042, 1.2501871585845947, 1.3781546354293823 ], [ -2.280362367630005, 2.7889249324798584, -0.3404141068458557 ], [ -3.2791576385498047, 1.253857135772705, -0.0008820679504424334 ], [ -2.3234286308288574, 1.3740864992141724, -1.5112435817718506 ], [ -0.611853301525116, -1.2022361755371094, -1.3779265880584717 ], [ 0.04625754430890083, -3.4571878910064697, -0.38304564356803894 ], [ 0.2128865122795105, -2.678422689437866, 1.269235610961914 ] ]
[ false, false, false ]
C8H12N2O2
C4H6NO
A6B4CD
[ "C", "H", "N", "O" ]
[ 0.3333333333333333, 0.5, 0.08333333333333333, 0.08333333333333333 ]
[ 6, 6, 7, 6, 6, 6, 8, 6, 6, 8, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
24
4
0
[ 0, 0, 0 ]
[ "COMP6v2-wB97X-631Gd__natoms_024__ix_2716" ]
null
data/MD/3206/MD_6880008875115372829943206.json
data/MD/1488/MD_1145708819424080495611488.json
null
{"cm5-atomic-charges": [-0.20977799594402313, -0.055535998195409775, -0.3707050085067749, 0.014406999573111534, -0.24099400639533997, 0.21508100628852844, -0.29660698771476746, -0.06839100271463394, -0.021453000605106354, -0.15385200083255768, -0.30874499678611755, 0.2341340035200119, 0.08464500308036804, 0.07479999959468842, 0.10012499988079071, 0.10538499802350998, 0.12155800312757492, 0.11865399777889252, 0.09610100090503693, 0.10221099853515625, 0.10080599784851074, 0.1469849944114685, 0.10426899790763855, 0.10679800063371658, -0.00010399999882793054], "hirshfeld-atomic-charges": [-0.10465600341558456, -0.011512000113725662, -0.11835300177335739, 0.027692999690771103, -0.10187800228595734, 0.18590499460697174, -0.24413199722766876, -0.03956799954175949, 0.026579000055789948, -0.13710199296474457, -0.15661099553108215, 0.08122500032186508, 0.04174000024795532, 0.030300000682473183, 0.053888000547885895, 0.03532399982213974, 0.05016399919986725, 0.05151800066232681, 0.046980999410152435, 0.04929500073194504, 0.04190000146627426, 0.0839340016245842, 0.05820000171661377, 0.04906399920582771, -0.00010399999882793054], "hirshfeld-atomic-dipoles": [[0.018495000898838043, -0.014076000079512596, 0.05005500093102455], [-0.016256000846624374, 0.020600000396370888, 0.02049900032579899], [0.026839999482035637, -0.008302999660372734, 0.07238800078630447], [0.043189000338315964, 0.01911200024187565, -0.015692999586462975], [0.0018649999983608723, 0.025861000642180443, -0.020791999995708466], [0.01152500044554472, -0.015099000185728073, 0.01375299971550703], [0.020820999518036842, 0.029436999931931496, -0.00459699984639883], [-0.06040799990296364, -0.045538000762462616, 0.011896999552845955], [0.0776590034365654, 0.005803000181913376, 0.009038999676704407], [-0.09331399947404861, 0.10466200113296509, 0.035392001271247864], [-0.09848999977111816, -0.12015599757432938, -0.032958999276161194], [-0.0335329994559288, 0.059092000126838684, -0.01129399985074997], [0.11180900037288666, 0.0898829996585846, 0.053954001516103745], [-0.10075099766254425, 0.04975299909710884, -0.06468000262975693], [0.07307600229978561, -0.08698300272226334, -0.08093299716711044], [0.036146000027656555, -0.06239600107073784, 0.11393799632787704], [-0.08507099747657776, 0.12719100713729858, 0.03393299877643585], [-0.015939999371767044, 0.05346199870109558, 0.14354999363422394], [0.00406799977645278, 0.15616300702095032, 0.02480899915099144], [-0.12265899777412415, -0.027150999754667282, 0.06498900055885315], [-0.0029509998857975006, -0.046549998223781586, -0.15970799326896667], [-0.03965799883008003, 0.01507600024342537, -0.145565003156662], [-0.060446999967098236, -0.11576300114393234, -0.05781399831175804], [-0.04662699997425079, -0.03996200114488602, 0.13523399829864502], [-0.350612998008728, 0.1741189956665039, 0.1893959939479828]], "hash": "11457088194240804956114887314333048144500747062965378711660628530800380768354250346832703755630729409483989346890247913252641236636962083518631623469959651", "id": "MD_1145708819424080495611488"}
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}