colabfit/COMP6v2-wB97MV-def2TZVPP · Datasets at Hugging Face

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2025-04-16T21:29:37

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-22,258.887218

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data/MD/4507/MD_5255573517436260591814507.json

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2025-04-16T20:19:21

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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PO_1000643264708471763361026

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2025-04-16T15:41:03

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-32,218.88612

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2025-04-16T21:43:16

DS_m6etjqhlu40m_0

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2025-04-16T20:42:26

DS_m6etjqhlu40m_0

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2025-04-16T21:37:17

DS_m6etjqhlu40m_0

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2025-04-16T21:13:01

DS_m6etjqhlu40m_0

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2025-04-16T17:58:24

DS_m6etjqhlu40m_0

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DFT-wB97MV

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2025-04-16T15:43:19

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2025-04-16T21:21:56

DS_m6etjqhlu40m_0

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C19H27NO3

A27B19C3D

[ "C", "H", "N", "O" ]

[ 0.38, 0.54, 0.02, 0.06 ]

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data/MD/0480/MD_5357386503770192112730480.json

data/MD/3478/MD_2856153018525497433793478.json

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{"dipole": [-0.2123863846063614, -0.6385350227355957, 0.0020902608521282673], "force-corrections": [[-0.0007806417415849864, 0.0014009448932483792, -0.0015693525783717632], [-0.0014486979926005006, 0.000501797127071768, 0.00025344116147607565], [-0.0018307362915948033, 4.55364934168756e-05, 0.0009262198582291603], [-0.0009187289979308844, -0.0012053328100591898, 0.0003217109479010105], [-0.00038901885272935033, -0.0008303129579871893, -0.00013712157669942826], [-0.0002518103283364326, 0.0007716070394963026, 0.0012067538918927312], [-9.97241004370153e-05, -0.00218480103649199, -0.0008551041246391833], [-5.265127038001083e-05, -0.002279267879202962, -0.0002398144279140979], [7.424694922519848e-05, -0.0016359537839889526, -0.0011863807449117303], [0.0006351165939122438, -0.00090211839415133, 0.0005320533527992666], [-2.8377868147799745e-05, 0.0009443460148759186, 0.0005439529195427895], [-7.612533227074891e-05, 0.0021159020252525806, 0.0006466552149504423], [0.0004205147852189839, 0.0017373181181028485, -0.0002333497250219807], [0.0010344835463911295, 0.0003797252429649234, -4.1747607610886917e-05], [0.0012646603863686323, 3.769605973502621e-05, 0.0002841112727764994], [-4.388299203128554e-05, -0.00014235042908694595, 0.0001623190619284287], [0.0006752106710337102, 3.3863714179460658e-06, -5.7882003602571785e-05], [0.001114034908823669, 0.00017409765860065818, -0.00013792849495075643], [0.001112103695049882, 0.0004627593734767288, -0.00018582335906103253], [0.00035836579627357423, -5.9671569033525884e-05, 2.8179447326692753e-05], [0.0006240315269678831, 7.948335405671969e-05, 0.00014020560774952173], [0.0007593408809043467, -0.0007403907948173583, 2.4328206563950516e-05], [0.0006518632872030139, -0.001068632584065199, 0.0001449563424102962], [-0.00034575947211124003, 0.0002877263177651912, -0.0011033070040866733], [-0.0004939812351949513, 0.0007410994148813188, -0.0010202898411080241], [-0.00013825163478031754, 0.0006485505728051066, -0.0005711553967557847], [-0.0006106391083449125, 0.0005886258441023529, 0.0005415416089817882], [-0.0009122492047026753, -0.0003072810941375792, 0.0001598000671947375], [-0.0007182300905697048, 7.00158707331866e-05, 0.0002781870134640485], [-0.0006364941946230829, 4.325560439610854e-05, 0.0002571450313553214], [-0.0004130050365347415, -0.0008271042024716735, 0.0007996409549377859], [-0.0005170641816221178, -0.001049333019182086, -0.00017752371786627918], [-0.00011917872325284407, 3.672852471936494e-05, -0.0010065969545394182], [-5.6880457123043016e-05, 0.0009422106668353081, 0.0004712064110208303], [-0.0002880815591197461, 0.00020691825193352997, 0.0013554329052567482], [-0.00010212970664724708, -0.0008918893872760236, -0.0005635397974401712], [7.740844739601016e-05, -0.0005167428753338754, -0.0013387996004894376], [0.00022165614063851535, -0.0005937733803875744, 0.001231424161233008], [-0.0003066121134907007, 0.0010277864057570696, 0.00014965985610615462], [-0.00021995163115207106, 0.000966406601946801, 0.0010197381488978863], [-2.4537963327020407e-05, 0.0010071469005197287, -0.0008355682366527617], [-2.311311982339248e-05, 0.0009240806684829295, -3.801730781560764e-05], [0.00020699195738416165, 0.0007331569795496762, 4.753581015393138e-05], [0.0005225423956289887, 0.00016820552991703153, -0.0001077950801118277], [0.0006644997629337013, 0.0005482879350893199, 0.00014475036005023867], [0.0006139877368696034, 0.00044989987509325147, -0.0004976908094249666], [1.5716768757556565e-05, -0.0007083015516400337, -2.3840659196139313e-05], [0.0002917041420005262, -0.0004903303342871368, 6.614006764493752e-08], [0.0002372009475948289, -0.0008541782153770328, -0.00018052647646982223], [0.00027087191119790077, -0.0007569277659058571, 0.0004381401522550732]], "hash": "285615301852549743379347856806001790830598649925150090517110884678695726863304658417384825306255745220803624497007928851633191205802081625164594642413752", "id": "MD_2856153018525497433793478"}

{"basis-set": "def2TZVPP", "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 end\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 1\"\nStep 3:\n! wb97m-v def2-tzvpp def2/j rijcosx tightscf ScfConvForced grid4 finalgrid6 gridx7 vdwgrid4\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 2\"", "hash": "5357386503770192112730480530601318466034439654644089395298541303843638885177490931503935656695650923163600923038223680675429394563769707603190872201210367", "id": "MD_5357386503770192112730480"}

PO_1000776502962224130005602

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2025-04-16T17:11:09

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-43,812.702665

[]

null

CO_2258083859290958868474837

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[ false, false, false ]

C21H25ClN2O3

C21ClH25N2O3

A25B21C3D2E

[ "C", "Cl", "H", "N", "O" ]

[ 0.40384615384615385, 0.019230769230769232, 0.4807692307692308, 0.038461538461538464, 0.057692307692307696 ]

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52

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[ "COMP6v2-wB97MV-def2TZVPP__natoms_052__ix_153", "COMP6v2-B973c-def2mTZVP__natoms_052__ix_153" ]

null

data/MD/0480/MD_5357386503770192112730480.json

data/MD/3537/MD_7040598694995626398543537.json

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2025-04-16T15:42:27

DS_m6etjqhlu40m_0

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2025-04-16T18:56:42

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T20:58:52

DS_m6etjqhlu40m_0

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DFT-wB97MV

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2025-04-16T16:51:35

DS_m6etjqhlu40m_0

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2025-04-16T21:30:02

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T16:50:03

DS_m6etjqhlu40m_0

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ORCA 4.2.1

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2025-04-16T15:09:29

DS_m6etjqhlu40m_0

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DFT-wB97MV

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C18H13ClFN3O2

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PO_1000864555890860632939652

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2025-04-16T18:27:12

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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DS_m6etjqhlu40m_0

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2025-04-16T21:52:07

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-17T18:37:27

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2025-04-16T16:25:16

DS_m6etjqhlu40m_0

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2025-04-16T21:43:16

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T18:14:17

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2025-04-16T21:14:40

DS_m6etjqhlu40m_0

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2025-04-16T21:30:02

DS_m6etjqhlu40m_0

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2025-04-16T20:33:21

DS_m6etjqhlu40m_0

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2025-04-16T18:34:37

DS_m6etjqhlu40m_0

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2025-04-16T15:46:01

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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PO_4910335624333794180216838

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2025-04-16T16:51:12

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T15:44:32

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

-10,915.175061

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{"basis-set": "def2TZVPP", "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 end\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 1\"\nStep 3:\n! wb97m-v def2-tzvpp def2/j rijcosx tightscf ScfConvForced grid4 finalgrid6 gridx7 vdwgrid4\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 2\"", "hash": "5357386503770192112730480530601318466034439654644089395298541303843638885177490931503935656695650923163600923038223680675429394563769707603190872201210367", "id": "MD_5357386503770192112730480"}

PO_4910301441210923953946526

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2025-04-16T17:31:22

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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DS_m6etjqhlu40m_0

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2025-04-16T16:48:31

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2025-04-16T16:33:20

DS_m6etjqhlu40m_0

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2025-04-16T15:45:08

DS_m6etjqhlu40m_0

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DFT-wB97MV

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2025-04-16T17:41:42

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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2025-04-16T21:56:50

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-42,903.617398

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2025-04-16T21:57:13

DS_m6etjqhlu40m_0

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2025-04-16T17:29:10

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T20:10:30

DS_m6etjqhlu40m_0

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DFT-wB97MV

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C13H11ClN2O2

C13ClH11N2O2

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2025-04-16T16:24:37

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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C5H7N3O

A7B5C3D

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PO_4904393665981817489976847

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2025-04-16T17:14:02

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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C7H10N2O

A10B7C2D

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2025-04-16T17:17:08

DS_m6etjqhlu40m_0

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DFT-wB97MV

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2025-04-16T18:34:55

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T17:10:51

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T17:24:18

DS_m6etjqhlu40m_0

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2025-04-16T21:17:32

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T21:21:56

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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PO_4904285438111854731964123

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2025-04-16T16:28:27

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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data/MD/6274/MD_2199874444244163733516274.json

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{"basis-set": "def2TZVPP", "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 end\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 1\"\nStep 3:\n! wb97m-v def2-tzvpp def2/j rijcosx tightscf ScfConvForced grid4 finalgrid6 gridx7 vdwgrid4\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 2\"", "hash": "5357386503770192112730480530601318466034439654644089395298541303843638885177490931503935656695650923163600923038223680675429394563769707603190872201210367", "id": "MD_5357386503770192112730480"}

PO_4906651581162238541464487

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2025-04-16T18:44:29

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-29,083.443282

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2025-04-16T21:43:25

DS_m6etjqhlu40m_0

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DFT-wB97MV

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2025-04-16T16:44:56

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T19:06:05

DS_m6etjqhlu40m_0

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PO_4906940896964658166402040

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2025-04-16T21:17:32

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

-25,599.697601

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2025-04-16T16:30:02

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T22:03:29

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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2025-04-16T16:26:41

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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2025-04-16T17:19:02

DS_m6etjqhlu40m_0

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2025-04-16T20:11:54

DS_m6etjqhlu40m_0

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2025-04-16T16:50:16

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T17:03:28

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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PO_4908048209979011297899996

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2025-04-16T17:38:30

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T21:56:50

DS_m6etjqhlu40m_0

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2025-04-16T17:31:44

DS_m6etjqhlu40m_0

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2025-04-16T16:33:20

DS_m6etjqhlu40m_0

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2025-04-17T17:35:57

DS_m6etjqhlu40m_0

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2025-04-16T15:43:10

DS_m6etjqhlu40m_0

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DFT-wB97MV

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2025-04-16T17:19:41

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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data/MD/0480/MD_5357386503770192112730480.json

data/MD/6154/MD_1083216185664802759246154.json

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PO_4908023378180906014545527

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2025-04-16T16:54:17

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-12,517.989485

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C8H8O2

C4H4O

A4B4C

[ "C", "H", "O" ]

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data/MD/0480/MD_5357386503770192112730480.json

data/MD/8002/MD_1133430469804266860178002.json

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PO_4908657913173412985295007

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2025-04-16T15:44:40

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-12,421.332781

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null

CO_4113938744070669866756542

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C5H10N2O2

A10B5C2D2

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data/MD/0480/MD_5357386503770192112730480.json

data/MD/5221/MD_1089480273513878972485221.json

null

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{"basis-set": "def2TZVPP", "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 end\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 1\"\nStep 3:\n! wb97m-v def2-tzvpp def2/j rijcosx tightscf ScfConvForced grid4 finalgrid6 gridx7 vdwgrid4\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 2\"", "hash": "5357386503770192112730480530601318466034439654644089395298541303843638885177490931503935656695650923163600923038223680675429394563769707603190872201210367", "id": "MD_5357386503770192112730480"}

PO_4908703138414373924680548

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2025-04-16T16:51:12

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-44,009.034588

[]

null

CO_9750851309673106504412314

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2025-04-16T17:11:08

DS_m6etjqhlu40m_0

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DFT-wB97MV

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PO_4909843805116525822152938

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2025-04-16T21:52:07

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T15:44:35

DS_m6etjqhlu40m_0

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2025-04-16T20:16:22

DS_m6etjqhlu40m_0

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2025-04-16T18:28:43

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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PO_4909126921213990156748919

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2025-04-16T15:45:08

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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2025-04-16T17:10:53

DS_m6etjqhlu40m_0

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2025-04-16T21:13:01

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-17T17:45:49

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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2025-04-16T18:03:02

DS_m6etjqhlu40m_0

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2025-04-17T17:45:49

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T17:11:08

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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PO_4912731818716846138744247

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2025-04-16T17:39:34

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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C6H6ClNO2

C6ClH6NO2

A6B6C2DE

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PO_4912960646294055855296667

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2025-04-16T17:32:02

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-53,770.070443

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C16H16N2O6S2

C8H8NO3S

A8B8C3DE

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{"basis-set": "def2TZVPP", "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 end\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 1\"\nStep 3:\n! wb97m-v def2-tzvpp def2/j rijcosx tightscf ScfConvForced grid4 finalgrid6 gridx7 vdwgrid4\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 2\"", "hash": "5357386503770192112730480530601318466034439654644089395298541303843638885177490931503935656695650923163600923038223680675429394563769707603190872201210367", "id": "MD_5357386503770192112730480"}

PO_4912256200688206805865161

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2025-04-16T21:13:01

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-11,435.577857

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PO_4912439936457409060126260

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2025-04-16T21:17:22

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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2025-04-16T21:52:07

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T16:07:34

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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2025-04-16T16:09:11

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T20:40:07

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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2025-04-17T18:37:27

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T21:57:13

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T15:45:59

DS_m6etjqhlu40m_0

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2025-04-16T18:45:49

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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{"basis-set": "def2TZVPP", "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 end\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 1\"\nStep 3:\n! wb97m-v def2-tzvpp def2/j rijcosx tightscf ScfConvForced grid4 finalgrid6 gridx7 vdwgrid4\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 2\"", "hash": "5357386503770192112730480530601318466034439654644089395298541303843638885177490931503935656695650923163600923038223680675429394563769707603190872201210367", "id": "MD_5357386503770192112730480"}

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2025-04-16T21:38:17

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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data/MD/0480/MD_5357386503770192112730480.json

data/MD/3566/MD_7129149363108247331623566.json

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{"basis-set": "def2TZVPP", "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 end\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 1\"\nStep 3:\n! wb97m-v def2-tzvpp def2/j rijcosx tightscf ScfConvForced grid4 finalgrid6 gridx7 vdwgrid4\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 2\"", "hash": "5357386503770192112730480530601318466034439654644089395298541303843638885177490931503935656695650923163600923038223680675429394563769707603190872201210367", "id": "MD_5357386503770192112730480"}