colabfit/3BPA_test_dih_beta150 · Datasets at Hugging Face

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2025-04-16T21:37:17

DS_199ama4h9t7m_0

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2025-04-16T17:11:24

DS_199ama4h9t7m_0

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2025-04-16T17:47:40

DS_199ama4h9t7m_0

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2025-04-16T18:09:14

DS_199ama4h9t7m_0

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2025-04-16T17:27:47

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/1917/MD_3156792143340301633211917.json

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PO_5042497553491616342211394

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2025-04-16T16:57:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.231211

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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/2743/MD_1213244700794056919782743.json

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PO_5051847939221012624100129

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2025-04-16T18:49:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.159463

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5056181312134804841563136

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2025-04-16T20:58:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.155535

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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/1583/MD_9729847573915021487721583.json

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PO_5056301986598135524172748

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2025-04-16T16:45:12

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.180019

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C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4415/MD_8546571740172244271724415.json

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PO_5041327544600128429934699

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2025-04-16T20:03:53

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_5044361225733269908801355

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2025-04-16T21:51:00

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.187879

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5044303962342123347681302

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2025-04-16T20:04:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/1066/MD_1076658695832321440671066.json

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PO_5053735351414144123141179

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2025-04-16T20:57:06

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

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data/MD/8165/MD_3880504289482855300138165.json

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PO_5047202522886332236977386

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2025-04-16T18:14:58

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.149726

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1028422628273047255306296

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2025-04-16T20:16:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.181389

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1076367120072144651486533

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2025-04-16T18:47:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.148517

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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/6904/MD_2590559272015740167046904.json

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PO_1076427272554528089768960

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2025-04-16T16:22:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.149288

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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_1164" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1591/MD_1001656078860977232311591.json

null

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PO_1075111287643442241582204

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2025-04-16T21:27:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.172511

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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/7459/MD_6145887957988114729547459.json

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PO_1075472761569756324192749

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2025-04-16T18:44:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.162161

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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/1505/MD_1261219587578424510101505.json

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PO_1074606233168693154833891

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2025-04-16T19:03:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.202364

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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/2979/MD_9979565534649163903922979.json

null

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PO_1027945207214993064024941

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2025-04-16T18:47:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.200265

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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/7311/MD_3143152958716867452347311.json

null

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PO_1074352566756018640448359

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2025-04-16T18:55:31

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.835646

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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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PO_1075655208689037226587730

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2025-04-16T22:04:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.142024

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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/3793/MD_3990894062946732122043793.json

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PO_1075899704728412524876629

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2025-04-16T20:10:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.159448

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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/5299/MD_2049474972636348871455299.json

null

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PO_1076892861224026687015224

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2025-04-16T21:43:25

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.178711

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/9391/MD_8661196950137649603539391.json

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PO_5082334092189733661174556

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2025-04-17T18:48:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.133464

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5081424050768435141037296

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2025-04-16T18:22:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.163721

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5086825716496886250499446

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2025-04-16T15:43:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.156595

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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[ 0, 0, 0 ]

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data/MD/3785/MD_1156286909667215496113785.json

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PO_5062409799710795793762101

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2025-04-16T21:22:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147182

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5613/MD_9964656463188646924515613.json

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PO_5075397645832211986047183

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2025-04-16T17:19:33

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.158503

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5095697926596390764461179

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2025-04-16T20:12:06

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.143799

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5095174449887189951841200

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2025-04-16T21:51:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.245597

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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/3174/MD_6367741678859243470673174.json

null

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PO_5099853313860607282395768

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2025-04-16T16:26:23

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

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PO_1078333234659658090540288

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2025-04-16T18:52:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1077899233730998578007670

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2025-04-17T18:06:06

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.140783

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1077853008420152047284150

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2025-04-16T17:33:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.248545

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/2152/MD_1285112469077258053122152.json

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PO_1029091513695615215506281

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2025-04-16T18:26:34

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.929131

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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/3031/MD_1121767318147279295703031.json

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PO_1079054634554798816103334

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2025-04-16T15:44:13

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.183491

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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/6086/MD_7075172470537625297576086.json

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PO_1078632073746727807265377

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2025-04-16T21:44:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.150129

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1078887296068318440083268

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2025-04-16T21:29:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.219044

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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/8743/MD_3747001639526607868488743.json

null

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PO_1078800208658679814472957

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2025-04-16T18:47:56

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.16782

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C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/0373/MD_7440210980523013421920373.json

null

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PO_1078874406117660423392751

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2025-04-16T21:43:16

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_5117509510788034818073642

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2025-04-16T21:29:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.219296

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5119360393960139328896611

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2025-04-16T18:06:19

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.092964

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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/9302/MD_1224505165624617511059302.json

null

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PO_5120368586320598206420177

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2025-04-16T16:09:58

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_5125546919533747299123771

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2025-04-16T16:04:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5091555693289285666881167

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2025-04-16T18:34:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.222117

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5111697604121549277864936

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2025-04-16T21:43:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/3615/MD_1189979696114599869543615.json

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PO_1030753362534421865232664

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2025-04-16T20:48:59

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.999624

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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[ 0, 0, 0 ]

[ "test_dih_beta150_164" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3278/MD_9069546739648801809443278.json

null

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PO_1080609931678877826761611

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2025-04-16T16:22:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.157892

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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/0687/MD_2493951930017637747010687.json

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PO_1030833220274070461908344

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2025-04-16T16:08:09

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.155531

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1030293303250900651109054

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2025-04-16T21:44:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.16331

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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/4037/MD_1002615493298893825444037.json

null

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PO_1079535224961519549229983

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2025-04-16T17:18:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154408

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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/6092/MD_5432445850267446170566092.json

null

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PO_1079819660965659368389445

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2025-04-16T20:17:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.167975

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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_1080237871617928042124536

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2025-04-16T17:55:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.163613

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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_1080230826768743662702792

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2025-04-16T16:07:38

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.180458

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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/0906/MD_6479704542934691271960906.json

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PO_5137202250735939241831310

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2025-04-16T18:41:25

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.184307

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/7047/MD_2080773083013456872847047.json

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PO_5149698445455016441148810

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2025-04-16T17:29:12

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_5153550993003255073796395

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2025-04-16T17:31:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.175089

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5140312223526854066197402

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2025-04-16T22:03:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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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/0339/MD_4153190272319673456760339.json

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PO_5146536299528918140621213

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2025-04-16T17:13:47

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

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

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PO_5184786560181119223001344

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2025-04-16T16:44:56

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_1031471251016387618085152

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2025-04-16T17:41:42

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.214465

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1031494157545170860751668

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2025-04-16T16:00:45

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.144441

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/8784/MD_5448615868669812653068784.json

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PO_1082276295471936239066817

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2025-04-17T18:48:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.158406

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C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1289/MD_2384711211652150241261289.json

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PO_1081404285342488975436842

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2025-04-16T21:13:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.214714

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1083027334414220735626908

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2025-04-16T20:39:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.175948

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1083371634288724917653049

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2025-04-16T17:59:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.20239

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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/1761/MD_7474256549005270121051761.json

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PO_5175546612511036416857524

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2025-04-16T17:11:10

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.17898

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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_531" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5424/MD_1049938008319060951635424.json

null

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PO_5180084723176336090204327

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2025-04-16T17:49:42

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.169581

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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/7890/MD_8449995585754992258667890.json

null

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PO_5171150873090023245321075

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2025-04-16T20:59:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.139626

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/7709/MD_2212238102146822448917709.json

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PO_5194808204345432229685417

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2025-04-16T17:27:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.157652

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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/0476/MD_9610325720868306553790476.json

null

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PO_5195905538993691442393874

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2025-04-17T17:35:57

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.160317

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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_933" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2405/MD_5016074073009879930642405.json

null

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PO_5195058232389898123396864

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2025-04-16T17:13:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.174309

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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/8725/MD_1039954994566363519068725.json

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PO_1083861106269277132653692

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2025-04-16T17:47:45

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.166195

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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/1080/MD_4573666107027970765371080.json

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PO_1083899895336934745553257

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2025-04-16T19:49:39

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.72265

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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 ]

[ "test_dih_beta150_7" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1020/MD_5661423433314262877591020.json

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PO_1084550511389678880441818

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2025-04-16T16:10:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.153159

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[ true, true, true ]

C12H12N2O

A12B12C2D

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6913/MD_1149143272919836309946913.json

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PO_1032957531665422392440334

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2025-04-16T18:28:43

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.165453

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1032973543307858015590209

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2025-04-16T22:04:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.168705

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1084648709869693877996663

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2025-04-16T18:44:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.233562

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/2309/MD_1197993473472115616492309.json

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PO_1084767641613249535964173

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2025-04-16T16:10:10

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

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

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data/MD/2341/MD_1075098099260715206532341.json

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PO_1085506199114144757290064

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2025-04-16T22:03:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.229899

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1085580672929124668176674

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2025-04-16T20:58:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.226088

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5208474211171168610491380

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2025-04-16T18:43:13

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.152475

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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/6715/MD_8281086113580849381296715.json

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PO_5224873487520901066784059

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2025-04-16T20:31:48

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/5202/MD_1086845055867124744315202.json

data/MD/6725/MD_6243990886508370487286725.json

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PO_5217170010545452812729642

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2025-04-16T19:01:13

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147545

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5218557618767962393306461

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2025-04-17T18:48:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.219147

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5231018701693137338090420

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2025-04-16T18:55:10

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.159378

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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/4121/MD_1271349176561958201914121.json

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PO_1033432705324153869516719

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2025-04-16T21:51:00

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.171668

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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/8276/MD_1305465254385904768988276.json

null

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PO_1086385217672635206027743

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2025-04-17T17:56:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.112894

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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/2351/MD_6763276612811429454522351.json

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PO_1086789877561091689210670

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2025-04-16T21:12:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.204088

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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/0025/MD_7287723476976355732100025.json

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PO_1033951721225977580350233

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2025-04-16T16:32:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.188455

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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/8206/MD_1316520259486222681148206.json

null

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PO_1087446297768676979437455

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2025-04-16T21:27:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.151801

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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/7856/MD_5424809973665940893837856.json

null

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PO_1087576823285884523761805

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2025-04-17T18:26:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.157488

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5240386359550264223500166

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2025-04-16T15:44:34

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.186087

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_5243967816667076485687292

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2025-04-16T20:32:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.198898

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/4015/MD_1103124484543703150124015.json

null

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PO_5235242199551205680815331

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2025-04-16T17:21:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.209981

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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/0345/MD_1086545669459987882300345.json

null

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PO_5244305575899764581872911

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2025-04-16T21:28:46

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_5251518903412790915059448

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2025-04-16T20:58:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154125

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1034938996646269987251404

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2025-04-16T17:04:26

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.146614

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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