colabfit/3BPA_test_dih_beta150 · Datasets at Hugging Face

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2025-04-16T20:35:09

DS_199ama4h9t7m_0

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2025-04-16T20:10:51

DS_199ama4h9t7m_0

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2025-04-16T16:52:26

DS_199ama4h9t7m_0

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2025-04-16T21:57:13

DS_199ama4h9t7m_0

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2025-04-16T18:55:10

DS_199ama4h9t7m_0

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DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/4515/MD_2050439791798557261184515.json

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PO_3137364022442083256110294

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2025-04-16T17:13:47

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.193856

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3136031257115551123612241

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2025-04-16T21:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.236941

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3144113038808942036284472

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2025-04-16T15:44:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.185029

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/4815/MD_2389984328338110777354815.json

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PO_3131987096143151690157205

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2025-04-16T22:04:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.161043

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/5991/MD_1066526242096311891305991.json

null

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PO_3127474588537794700990369

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2025-04-16T17:11:55

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.191364

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/4415/MD_9994576322971536037694415.json

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PO_3125848215345093472808131

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2025-04-16T16:32:15

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.133438

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3135153926958001020176114

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2025-04-16T20:34:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.202047

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/4627/MD_9082035806826032631654627.json

null

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PO_3135505044023967948663221

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2025-04-16T21:52:07

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.93426

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_146" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7805/MD_3340714200197881634497805.json

null

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PO_3134111567431345069328011

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2025-04-16T16:09:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.924796

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ "test_dih_beta150_112" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4164/MD_9629929894158737540614164.json

null

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PO_3141466528980985999818194

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2025-04-16T21:22:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.246742

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/4413/MD_7084370701135135676654413.json

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PO_3147401119843654538403975

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2025-04-16T17:55:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.176255

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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[ 0, 0, 0 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1947/MD_4647903358515690910811947.json

null

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PO_3149126795268068005967317

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2025-04-16T18:22:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154596

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/0220/MD_2149824075761006824230220.json

null

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PO_3158574178633504722999752

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2025-04-16T16:54:00

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.992151

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/1433/MD_1040868517656639787141433.json

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PO_9673393909872180029195854

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2025-04-16T16:03:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147872

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/2741/MD_9539903002661120975502741.json

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PO_9677752880068211471880974

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2025-04-16T18:49:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.148357

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4858/MD_1324751256247905296594858.json

null

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PO_9661589899026224422174264

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2025-04-16T17:08:25

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.210775

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[ true, true, true ]

C12H12N2O

A12B12C2D

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data/MD/5473/MD_3291883158696705123135473.json

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PO_9665505476759094238233486

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2025-04-16T19:01:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.196708

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/8897/MD_8325161545694240908788897.json

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PO_9675747350422888347979111

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2025-04-16T17:29:43

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.226397

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9685194062249625142478941

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2025-04-16T20:04:36

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.137597

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/2937/MD_3884727943838979118132937.json

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PO_9689135360309436821784053

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2025-04-16T21:51:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.173604

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7235/MD_1234749521740895980347235.json

null

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PO_9698652528963174906171498

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2025-04-16T18:14:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.247678

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/2119/MD_6324500071142578467002119.json

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PO_3172406416522587075886754

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2025-04-16T17:03:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.162466

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5251/MD_6976426722911229346505251.json

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PO_3788136291813293991996449

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2025-04-16T21:27:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.171826

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/8220/MD_1260407754563397139128220.json

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PO_3989411459701174385444512

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2025-04-16T18:03:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.138835

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7323/MD_5506552068836467259667323.json

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PO_3780314000221263269193832

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2025-04-16T21:37:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.157109

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/9038/MD_3869917583208918870939038.json

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PO_3991267755552942714837618

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2025-04-16T20:41:36

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.15361

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9716407059811422216518326

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2025-04-16T20:22:06

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.118686

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

[ 0, 0, 0 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4528/MD_1654325066231194779674528.json

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PO_9720125554944337696830029

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2025-04-16T21:43:25

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.160682

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3151/MD_1121929699540032586743151.json

null

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PO_9707063652193840039249017

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2025-04-16T16:26:36

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.086599

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5161/MD_8293317558435138903165161.json

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PO_9707612287581052945039685

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2025-04-16T16:08:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.172712

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_9718439093918230585356626

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2025-04-16T15:43:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.162914

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3531/MD_2436482733967189763153531.json

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PO_9700438141500336499643261

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2025-04-16T16:29:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.157888

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_644" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9666/MD_8858840082682462928199666.json

null

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PO_9696678035659177918911069

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2025-04-16T18:54:58

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.250576

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3740/MD_6017826284621796466563740.json

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PO_9705943433047328955044731

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2025-04-16T21:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.05133

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7781/MD_1297713557360191894897781.json

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PO_3778968384322603090561761

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2025-04-16T16:46:19

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.244468

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

[ 0, 0, 0 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6253/MD_1320630910595677858146253.json

null

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PO_3773930453281559573086759

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2025-04-16T16:49:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.1209

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_1301" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/0501/MD_1122587705159399873100501.json

null

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PO_3980002914693059428159653

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2025-04-16T21:29:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154895

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/2173/MD_8232283673249492412232173.json

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PO_3995298193193954012493825

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2025-04-17T17:35:57

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.168429

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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PO_3770105253783451428673784

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2025-04-16T20:56:28

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.18002

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7174/MD_3759672432590949691867174.json

null

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PO_9719080249311190079365351

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2025-04-16T18:28:12

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.247638

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2004/MD_1076891875905087469202004.json

null

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PO_9731102249096370727771748

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2025-04-16T16:51:20

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.149204

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8490/MD_3734652279538030537168490.json

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PO_9731884623691516515069528

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2025-04-16T20:41:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.149076

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/6428/MD_5235849993884894419376428.json

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PO_9729940077116287186878006

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2025-04-16T18:44:03

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.157903

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9715/MD_1245200628652245595999715.json

null

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PO_9758315192434941126163246

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2025-04-16T20:58:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.151036

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C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/2237/MD_1280968328374010345142237.json

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PO_9758218689136379759611531

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2025-04-16T17:08:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.151758

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9758747882529857678997349

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2025-04-16T19:49:43

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.224949

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9743104342211350530589309

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2025-04-16T18:21:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.229753

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8519/MD_7403082753526055691308519.json

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PO_9744590731924264782957020

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2025-04-16T18:33:20

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.144772

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7305/MD_1735714265049779687517305.json

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PO_9735279198988965138036766

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2025-04-16T18:54:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154117

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3793178340569494611687062

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2025-04-16T18:30:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.198944

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3793073486683831122236154

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2025-04-16T16:08:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.252213

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3803802649962028250650687

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2025-04-16T20:16:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/9256/MD_1559744208666672314279256.json

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PO_3772130982194633155614632

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2025-04-16T15:44:34

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3792804772347294419069494

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2025-04-16T17:09:42

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3813104880147566553814795

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2025-04-16T20:58:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.169587

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/1370/MD_1063060991464264636971370.json

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PO_3819893649551791067253792

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2025-04-16T21:43:25

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.241364

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4093/MD_8244600307990747911314093.json

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PO_3823278840106333065245710

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2025-04-16T17:32:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.167331

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3820461286464784573191675

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2025-04-16T21:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.137378

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_3820823339238111188861915

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2025-04-16T16:00:45

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147469

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8607/MD_7621405648266245446118607.json

null

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PO_3776298791314162223710812

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2025-04-16T17:33:31

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.132304

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/5380/MD_9486175598801029395515380.json

null

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PO_9768579934923328593549549

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2025-04-16T20:32:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.164969

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/0516/MD_1085046231607224711550516.json

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PO_9772515880967601913701356

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2025-04-16T17:45:43

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.141109

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/9189/MD_9227836234336145477939189.json

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PO_9772297095775309231550983

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2025-04-16T17:54:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.172458

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9739/MD_1154660571979070434899739.json

null

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PO_9776033264939758660113505

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2025-04-16T17:31:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.968396

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_123" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1180/MD_3943351903794247578061180.json

null

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PO_9759749456095433072206439

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2025-04-16T15:23:03

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.182957

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3840/MD_7254417219080721458143840.json

null

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PO_9763416227398758725663217

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2025-04-16T21:22:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.85538

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/3183/MD_7435213292737916321763183.json

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PO_3841697910180331489165617

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2025-04-16T17:29:12

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.018711

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8080/MD_4201410999132346559138080.json

null

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PO_3847269651912018244826272

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2025-04-16T21:51:00

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.119437

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7304/MD_8285134686468629069627304.json

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PO_3816777326363215912999708

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2025-04-16T18:46:38

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.198326

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/6216/MD_3527632254968659765566216.json

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PO_3835661366433855297920382

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2025-04-16T17:07:03

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147456

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3851837582909930952696467

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2025-04-17T17:45:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.188536

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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[ 0, 0, 0 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/5315/MD_1185814319798863159355315.json

null

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PO_3843843664987522107806429

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2025-04-16T18:07:55

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.138553

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_2125" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3582/MD_5774376889114895792633582.json

null

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PO_3864081119670391458128575

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2025-04-16T16:55:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.085854

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

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null

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PO_3862527113164754472675901

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2025-04-16T15:44:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.16282

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/8681/MD_1107106116944383433218681.json

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PO_3848713169262468976690253

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2025-04-16T21:12:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.161762

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/2238/MD_2471421201750478947772238.json

null

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PO_3848979304604786678813526

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2025-04-16T21:44:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.247595

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_1862" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6000/MD_7123337429038404948196000.json

null

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PO_3858258775524901215777150

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2025-04-16T17:10:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.153527

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/5689/MD_1169010570455063406175689.json

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PO_3858463451877993624460716

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2025-04-16T21:12:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154527

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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PO_9798930320840673487773687

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2025-04-16T17:08:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.140331

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/5106/MD_3268284448123246645775106.json

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PO_9798739167678239468551550

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2025-04-16T20:10:06

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.211959

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/3937/MD_1505854483169550916083937.json

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PO_9801162624931532172101077

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2025-04-16T18:04:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.189065

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9807284729390912228634691

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2025-04-16T18:09:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.228417

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9790244746765489653038198

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2025-04-16T16:55:04

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.186029

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/4599/MD_7586437613705745988044599.json

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PO_9792244598415166080939082

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2025-04-17T17:56:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.170012

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_1325" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4113/MD_8961033777987325366744113.json

null

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PO_9799255989454898896440005

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2025-04-16T18:15:45

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.863449

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/3701/MD_6594359543312006643363701.json

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PO_9813197788868604981476822

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2025-04-16T15:44:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.230024

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/4283/MD_2273326582004381932844283.json

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PO_9819391362603473596556332

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2025-04-16T20:29:58

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.01239

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

[ 0, 0, 0 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7794/MD_3217949429547665845387794.json

null

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PO_9818146657073149382102013

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2025-04-16T20:35:09

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.200196

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6168/MD_7007870873195868831336168.json

null

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PO_3875827875427783151982596

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2025-04-16T18:45:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.247086

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/4166/MD_9641336541827036942864166.json

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PO_3888794803515643375626491

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2025-04-16T20:08:38

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.169572

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/6216/MD_3460865059690614824976216.json

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PO_3878546841278988041148518

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2025-04-16T17:30:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147052

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/2838/MD_5878777563596331090482838.json

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PO_3873583692286506998353377

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2025-04-16T18:47:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.175594

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/3105/MD_8155291204925848012863105.json

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PO_3885156958983680896038742

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2025-04-16T15:14:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.216452

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C12H12N2O

A12B12C2D

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

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PO_3893026238614225388316844

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2025-04-16T20:44:25

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.232039

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9826864030746120821605930

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2025-04-16T20:56:28

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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