colabfit/3BPA_test_dih_beta150 · Datasets at Hugging Face

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2025-04-16T19:01:50

DS_199ama4h9t7m_0

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2025-04-16T18:14:52

DS_199ama4h9t7m_0

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2025-04-16T21:22:14

DS_199ama4h9t7m_0

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2025-04-16T17:47:31

DS_199ama4h9t7m_0

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2025-04-16T16:54:34

DS_199ama4h9t7m_0

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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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[ "test_dih_beta150_1226" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1962/MD_1255525250126377112361962.json

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PO_4299466675529536582764459

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2025-04-16T19:04:33

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.190414

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4313118693299955657498054

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2025-04-16T18:01:59

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.731938

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4310513134111534207191699

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2025-04-16T18:43:26

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.229354

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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/6814/MD_1193222381475802949706814.json

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PO_4326144327292967511595872

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2025-04-16T21:14:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

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PO_4337655761852179970581268

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2025-04-16T15:42:26

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_4318263736186417589038780

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2025-04-16T17:50:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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PO_4324586027983721490523142

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2025-04-16T16:28:19

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_4346067525624017511786860

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2025-04-16T17:12:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.840662

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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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[ "test_dih_beta150_66" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2553/MD_3938961324781061374662553.json

null

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PO_4349140317781158194044695

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2025-04-16T17:10:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.156355

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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/9927/MD_1706782418132982028379927.json

null

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PO_4362060474663017269703230

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2025-04-16T16:29:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.145419

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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/8600/MD_2379372167544036792798600.json

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PO_4372293336827621190741715

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2025-04-16T15:44:32

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.163589

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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/0439/MD_8655631594677568194290439.json

null

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PO_4402327529834230442168934

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2025-04-16T16:51:20

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.919839

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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/0976/MD_8668612127154941858210976.json

null

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PO_4392621882530469174246700

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2025-04-16T20:11:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.141588

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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_4407912249980156276525218

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2025-04-16T17:11:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.244769

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4407909976735375035756312

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2025-04-16T21:30:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.159248

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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/2007/MD_7452965697431651696402007.json

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PO_4373598328882995146220104

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2025-04-16T21:29:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.234996

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C12H12N2O

A12B12C2D

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

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data/MD/8571/MD_5848384641699187260608571.json

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PO_4383726321019067861374916

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2025-04-16T16:31:56

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.146626

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4387627775766556174630965

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2025-04-16T17:32:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.198113

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4391648759388360265291144

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2025-04-16T21:52:07

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/0662/MD_4722967827863661582770662.json

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PO_4810375030603520275631305

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2025-04-16T18:33:43

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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[ "test_dih_beta150_2" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6733/MD_4240494313611457097836733.json

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PO_4810198154896041234805734

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2025-04-16T21:51:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147617

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4427853402763345241484979

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2025-04-16T15:44:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.202827

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/3985/MD_1319600391494906891163985.json

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PO_4429019819463076148378581

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2025-04-16T21:23:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.197423

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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/2632/MD_3451395863274330917252632.json

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PO_4429771654855682977213570

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2025-04-16T17:12:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.162094

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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_615" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2062/MD_3630175841785914387342062.json

null

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PO_4802937765501912378085287

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2025-04-16T15:43:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.259978

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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_1820" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6490/MD_9878631449713085013516490.json

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PO_4422403815850175139411722

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2025-04-16T16:07:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.156253

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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/4106/MD_6267024167565927824464106.json

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PO_4810994151580013996067562

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2025-04-16T20:41:36

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.156111

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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_756" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2660/MD_1081721893048511255502660.json

null

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PO_4808490504847279438600660

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2025-04-16T21:17:32

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.190285

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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/6502/MD_6512411405888891842606502.json

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PO_4838795033907488725008806

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2025-04-16T16:50:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.14478

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5572/MD_1264513098101392787935572.json

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PO_4824718512583254922675832

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2025-04-16T21:30:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.137735

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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_4827939095525703217339067

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2025-04-16T17:31:20

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.158889

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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/9403/MD_3779370406499397701799403.json

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PO_4865167834582183145032324

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2025-04-16T21:12:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.231301

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C12H12N2O

A12B12C2D

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

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PO_4865444555338101130644651

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2025-04-16T16:55:27

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_4864962288137039566672117

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2025-04-16T18:44:20

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.132261

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4843047518132897551094453

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2025-04-16T18:52:56

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.184216

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4850815272472825036179217

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2025-04-16T18:08:08

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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[ "test_dih_beta150_689" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8876/MD_5551056093544318052148876.json

null

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PO_4892396886654535743091756

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2025-04-16T15:45:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.157749

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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/6221/MD_7199158212928737887896221.json

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PO_4892409475059703022867837

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2025-04-16T16:29:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.065673

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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/9219/MD_8090105572894982087229219.json

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PO_4891492193408944764576770

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2025-04-16T18:30:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.210741

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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/5843/MD_1333698781509268082905843.json

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PO_4898467396743819186207605

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2025-04-16T17:31:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.830556

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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_61" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4985/MD_3682709584908069606504985.json

null

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PO_4869950010000401581247076

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2025-04-16T21:52:07

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.245809

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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_1843" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1792/MD_6733455717933641922031792.json

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PO_4878398898181286476088044

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2025-04-16T18:12:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.182711

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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/8688/MD_1392108241179740765658688.json

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PO_4878729818360949245171937

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2025-04-16T21:43:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.227611

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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 ]

[ "test_dih_beta150_2061" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9845/MD_1192261408979945864959845.json

null

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PO_4881973877102060875207428

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2025-04-16T16:09:32

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.045765

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_242" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1315/MD_1234302845257936723181315.json

null

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PO_4889256187971257127788909

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2025-04-16T21:51:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.002265

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null

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_187" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6030/MD_7865085310728228611886030.json

null

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