colabfit/3BPA_test_dih_beta150 · Datasets at Hugging Face

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2025-04-16T19:07:32

DS_199ama4h9t7m_0

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2025-04-16T21:37:22

DS_199ama4h9t7m_0

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2025-04-16T18:21:55

DS_199ama4h9t7m_0

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2025-04-16T18:15:45

DS_199ama4h9t7m_0

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2025-04-16T16:08:10

DS_199ama4h9t7m_0

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DFT-ωB97X

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C12H12N2O

A12B12C2D

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

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[ "test_dih_beta150_117" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7215/MD_9407193677163199770577215.json

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PO_3902901002131339172979116

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2025-04-16T21:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.136612

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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_9880256857129083155124218

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2025-04-16T16:02:31

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.174483

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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PO_3928507186266663416831078

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2025-04-16T16:01:25

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.997268

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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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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7165/MD_1456405900438224149477165.json

null

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PO_3928905954152775732210185

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2025-04-16T20:05:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.137194

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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null

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PO_3924943795753334836199300

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2025-04-16T21:52:07

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.245351

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9879810175459508213593939

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2025-04-16T21:44:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.136879

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9879161220445294068896794

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2025-04-16T16:29:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.159959

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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/1400/MD_3175607594210801203751400.json

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PO_9884457466557302429546950

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2025-04-16T15:44:21

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.248384

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/2553/MD_1160991962805747407212553.json

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PO_3934865904884396657469644

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2025-04-16T20:03:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.242148

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9912657590004915219081898

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2025-04-16T17:41:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.151925

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9918098149866640237435337

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2025-04-16T15:44:34

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.232792

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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/1156/MD_3457744069250267554001156.json

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PO_3940984482603128473056424

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2025-04-16T17:12:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.009387

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/0296/MD_3526720166900662720990296.json

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PO_3942308954164648164310962

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2025-04-16T21:52:07

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.159836

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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_3943917737606073071851770

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2025-04-16T21:30:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.729994

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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PO_3959007240823052535503301

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2025-04-16T16:07:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.237585

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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/3934/MD_5606113364915142731853934.json

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PO_9890686972873566958475696

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2025-04-16T15:45:59

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.189737

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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[ "test_dih_beta150_472" ]

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data/MD/1154/MD_5822645828940447319021154.json

null

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PO_9881536922000417239310220

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2025-04-16T16:29:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.170063

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5654/MD_2459296607261359327055654.json

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PO_9898696368459900932844376

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2025-04-16T20:23:59

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.140315

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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PO_9901178060999731561131352

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2025-04-16T18:08:39

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.173567

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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/9993/MD_2484838059150518121379993.json

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PO_9916916126989904279869822

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2025-04-16T17:12:12

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.26127

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/4459/MD_5142119216183102918124459.json

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PO_3971103471534000252786551

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2025-04-16T18:47:29

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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PO_3965224531066812830841435

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2025-04-16T16:31:33

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.247704

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3975944702521776980147721

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2025-04-16T20:33:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.16149

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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/5764/MD_3854372414951889585135764.json

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PO_3975673989977275261514560

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2025-04-17T18:37:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.186665

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/4288/MD_2243368732536882555514288.json

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PO_3180835411551108618067714

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2025-04-16T16:10:12

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.157075

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3188850976786406097302338

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2025-04-16T16:47:26

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.214561

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9924925380754225943292174

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2025-04-16T18:55:36

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.122479

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/3537/MD_3669006074916359719543537.json

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PO_3207254319695245695463054

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2025-04-16T21:37:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.144364

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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/0472/MD_8012931514156850206580472.json

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PO_3210619813921605458226957

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2025-04-16T21:44:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.169522

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3218397412659422565071213

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2025-04-16T21:44:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.192053

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3223824645872683979374239

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2025-04-16T20:52:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.12464

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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/1238/MD_6968512281510632103291238.json

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PO_3198666041177485685486266

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2025-04-16T21:38:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.162406

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/3430/MD_1237949143297402701653430.json

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PO_3226855156292559879417310

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2025-04-16T21:37:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.19636

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3245536936371810824951681

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2025-04-17T17:56:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.225903

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3243093175237321557987258

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2025-04-16T21:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.190559

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/1833/MD_1199841289779476012431833.json

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PO_3255674895509986396773136

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2025-04-16T19:56:42

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.15409

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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/2927/MD_2456641580497692300762927.json

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PO_3240794218344826415541939

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2025-04-16T20:16:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.170467

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

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PO_3578839513878353354900950

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2025-04-16T18:49:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.155191

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3258934975385432667122216

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2025-04-16T21:37:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.145079

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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/9870/MD_1160592238056427857949870.json

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PO_3260005943067434107736247

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2025-04-16T16:04:42

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.149563

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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/2738/MD_6278120550690594688852738.json

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PO_3579141287707044441049899

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2025-04-16T18:27:12

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.112188

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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_3579824744897874340444881

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2025-04-16T16:32:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.13517

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3588888486978850854324385

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2025-04-16T20:22:20

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.193335

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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/8977/MD_1282512340507315526258977.json

null

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PO_3592358955165093677925654

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2025-04-16T21:30:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.992095

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C12H12N2O

A12B12C2D

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data/MD/7157/MD_4022009335297215415327157.json

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PO_3594569672274684598308894

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2025-04-16T15:43:22

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_3598727478288336676696300

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2025-04-16T17:18:18

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.214351

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[ true, true, true ]

C12H12N2O

A12B12C2D

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PO_3598257061112946084065190

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2025-04-16T20:24:25

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/2021/MD_1667781141377690317522021.json

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PO_3612534035451173843589185

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2025-04-17T18:26:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.17735

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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/3081/MD_6890994778385880827973081.json

null

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PO_3614945808943737091917623

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2025-04-16T17:16:57

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.217988

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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/6713/MD_1251779317939791121596713.json

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PO_3614636999750501537584827

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2025-04-16T18:43:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.180869

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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/8895/MD_8665003309700644809468895.json

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PO_3646185063593332153192266

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2025-04-16T18:29:47

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.196255

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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/0850/MD_8862317823911309417550850.json

null

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PO_3648789096562214220865484

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2025-04-16T16:57:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.16411

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C12H12N2O

A12B12C2D

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PO_3647669024051199111828048

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2025-04-16T16:05:31

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_3649469095396204103439439

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2025-04-16T18:36:58

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.194455

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[ true, true, true ]

C12H12N2O

A12B12C2D

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PO_3658660996994446668717401

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2025-04-16T16:22:12

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/4615/MD_3193026167453946159064615.json

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PO_3656851560977659258231084

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2025-04-16T15:44:43

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.243673

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/2694/MD_1015525703612503204632694.json

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PO_3688759754270187954104736

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2025-04-16T15:18:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.212218

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/3966/MD_3160269611301825540113966.json

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PO_3665357295454774087978237

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2025-04-16T16:32:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.164277

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3678240383037314282111814

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2025-04-16T16:05:18

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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27

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data/MD/3003/MD_4774546786256143462623003.json

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PO_3693895601619958089715715

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2025-04-16T21:22:14

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/2144/MD_1236776196333468392082144.json

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PO_3699523362823968948027044

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2025-04-16T17:18:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.215088

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3718825637110828813682339

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2025-04-16T17:45:47

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.15695

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3719759451280354784116235

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2025-04-17T17:45:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.175348

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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/8159/MD_9542914516019109836388159.json

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PO_3722451509704514256632803

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2025-04-16T18:22:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.24449

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/3544/MD_7240914349549890729183544.json

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PO_3733932194278076765163368

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2025-04-16T15:40:19

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.921768

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3738714166118586374619848

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2025-04-16T17:10:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.235488

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3756371518180853829224697

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2025-04-16T20:07:31

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.182371

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/7959/MD_9513752272731883990367959.json

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PO_3726579127146016020392160

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2025-04-16T18:21:17

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/1574/MD_6452500948000324856051574.json

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PO_3727036783125851271531681

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2025-04-16T18:29:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.152897

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3742227763388795954658502

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2025-04-16T21:21:56

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.143905

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3745780500250715922511911

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2025-04-17T18:26:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.15783

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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/6527/MD_1309668043933078850566527.json

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PO_3748181812256082019872295

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2025-04-16T17:20:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.126574

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C12H12N2O

A12B12C2D

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

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data/MD/0620/MD_5231019422267962067450620.json

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PO_3750757226561403319077450

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2025-04-16T18:05:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.152708

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3746284367643988341588061

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2025-04-16T18:59:47

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.208308

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3757963520635828036990699

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2025-04-16T18:31:36

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.135666

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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/1477/MD_6059917837116516522271477.json

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PO_3768318245370816233006169

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2025-04-16T18:26:34

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.191693

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C12H12N2O

A12B12C2D

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data/MD/2306/MD_7024013357545370066332306.json

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PO_3285821306134455492802019

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2025-04-16T21:27:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.708414

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3277732547608272382009297

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2025-04-16T21:12:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.15011

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3277471326630219994892152

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2025-04-16T16:10:12

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.205818

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/1826/MD_1103517029724443734581826.json

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PO_3277461021365965192588946

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2025-04-16T17:03:28

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.151779

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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/0493/MD_1117908432360307851660493.json

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PO_3313197116629171684450078

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2025-04-16T17:16:57

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.169606

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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_3298141671572001873865520

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2025-04-16T18:33:21

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.142399

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3302820107747707690925422

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2025-04-16T21:37:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.153134

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/3311/MD_6568474089182292578113311.json

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PO_3315121965666826010239336

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2025-04-16T17:45:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

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PO_3317718598803166860244616

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2025-04-16T21:22:14

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_3327808735977371829221066

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2025-04-16T21:51:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.122825

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[ true, true, true ]

C12H12N2O

A12B12C2D

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PO_3345847076435098742281268

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2025-04-16T16:08:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/8463/MD_8998768860292822922408463.json

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PO_3348968279168563469153840

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2025-04-17T18:48:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.141357

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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/3623/MD_8756442005030787856023623.json

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PO_3351638586414750530963104

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2025-04-16T15:43:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.210652

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3366899733622258335508168

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2025-04-17T18:26:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.186067

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3364944425340142407363754

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2025-04-16T17:47:31

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.203845

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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/3976/MD_3351941198981719476843976.json

null

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PO_3361531358424188844985182

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2025-04-16T15:44:05

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.149396

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/7707/MD_1277161649273864940647707.json

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PO_3369721208580534459303604

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2025-04-16T17:21:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.253177

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3376396105322095070574284

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2025-04-16T15:42:59

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.188197

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3382356969400659795542179

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2025-04-16T18:58:19

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.173319

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/9521/MD_1117911039241175939189521.json

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