colabfit/3BPA_test_dih_beta180 · Datasets at Hugging Face

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2025-04-16T20:04:52

DS_ilijykl0t0fn_0

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2025-04-16T21:22:14

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2025-04-16T18:32:22

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2025-04-16T15:43:58

DS_ilijykl0t0fn_0

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2025-04-16T18:30:32

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/7644/MD_4357254026857694851647644.json

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PO_1002997702531285949059456

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2025-04-16T19:49:36

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.079117

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1003225653432503398270411

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2025-04-16T16:03:49

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.278036

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1000272670209269024082786

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2025-04-16T17:29:12

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.219428

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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PO_1000128671368897282126510

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2025-04-16T18:46:02

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.32437

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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_beta180_1555" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1343/MD_1966417277583496772011343.json

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PO_1000522258744097792742674

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2025-04-16T18:29:13

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.201288

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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_4912058838886094165287883

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2025-04-16T18:11:19

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.230524

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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PO_4938952606756730022468471

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2025-04-17T18:16:17

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.267553

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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/7161/MD_1155608355418778057997161.json

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PO_4934582357631674380640681

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2025-04-16T17:20:25

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.232062

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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_beta180_595" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5778/MD_1282154143134812198695778.json

null

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PO_4931705653612112573165855

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2025-04-16T19:00:21

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.259362

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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_beta180_1917" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8848/MD_7165360801908652323748848.json

null

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PO_1004967715154261651039772

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2025-04-16T16:08:11

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.247163

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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_beta180_1968" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2287/MD_1227475201915863730532287.json

null

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PO_1005314568355387446479192

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2025-04-16T21:04:14

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.23247

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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_beta180_497" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5040/MD_1061816681883528697905040.json

null

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PO_1005777549976550445626206

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2025-04-16T15:18:43

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.302487

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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_beta180_1702" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5974/MD_9069107284135958368225974.json

null

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PO_1005612826196099335132054

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2025-04-16T19:57:47

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.297339

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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[ 0, 0, 0 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6252/MD_1069093906046878690566252.json

null

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PO_1006331348699708521530025

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2025-04-16T15:43:59

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.225388

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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/1480/MD_8032119409582500054051480.json

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PO_1004635310061088893884501

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2025-04-16T20:51:28

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.198252

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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/4357/MD_7784350741883032406654357.json

null

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PO_1004655061207271466673964

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2025-04-16T16:55:24

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.238927

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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_beta180_2102" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5014/MD_6438043836296656281785014.json

null

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PO_1003419434729524021128963

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2025-04-16T21:37:22

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.235749

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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_beta180_667" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9030/MD_6270926372293580923489030.json

null

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PO_4958684886626158478387306

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2025-04-16T18:31:03

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.207997

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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_beta180_366" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8842/MD_2350031083628278051178842.json

null

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PO_4968124270910214704664376

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2025-04-16T21:37:22

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.124697

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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 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta180_262" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4616/MD_1312988510660836974594616.json

null

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PO_4948238536107934249088614

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2025-04-17T17:56:16

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.067825

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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[ "test_dih_beta180_210" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7665/MD_1050421764075216812707665.json

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PO_4949448582737208195622428

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2025-04-16T15:46:01

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.206257

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4952422463843241972103949

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2025-04-16T15:45:08

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.261503

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4932459346320262720770807

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2025-04-16T21:52:07

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.209758

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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/2804/MD_4017139108875115156702804.json

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PO_4944565004685704794531117

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2025-04-16T21:22:14

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/4810/MD_1016468377493239169414810.json

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PO_4940941640621799708765169

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2025-04-16T16:54:00

DS_ilijykl0t0fn_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_4947624957793923184814835

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2025-04-16T21:43:16

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.268123

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4942024634899938540084502

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2025-04-16T16:55:51

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.325438

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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/6470/MD_6165270053280040424226470.json

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PO_4980970648488753709169751

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2025-04-16T21:12:08

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.111775

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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, 0 ]

[ "test_dih_beta180_202" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8577/MD_9898895004767631018058577.json

null

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PO_1008638776760468647584323

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2025-04-17T18:48:22

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.21247

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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, 0 ]

[ "test_dih_beta180_367" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9298/MD_1153236589542141991689298.json

null

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PO_1008806431632021910413282

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2025-04-17T17:56:16

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.223738

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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_beta180_809" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3278/MD_6177766395636777703723278.json

null

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PO_1007679187342086058493961

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2025-04-16T18:05:23

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.189296

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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 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta180_2266" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0174/MD_9822660247542595789220174.json

null

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PO_1007837731841601524675754

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2025-04-16T16:09:52

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.289841

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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/0584/MD_2607020561449323485970584.json

null

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PO_1007846763010230577803130

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2025-04-16T21:29:37

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.222719

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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_1007064653145495700271808

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2025-04-16T18:28:24

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.280697

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1007255171246256535542205

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2025-04-17T18:16:17

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.217663

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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/2365/MD_1486359667753482674002365.json

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PO_1009410722840815097743845

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2025-04-17T17:35:57

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.290885

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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_beta180_1771" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8859/MD_1276683637723555594818859.json

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PO_1009826127070779397820688

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2025-04-17T18:16:17

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,660.582851

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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_beta180_49" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/9250/MD_3628375166184299904809250.json

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PO_4998483035460604563712147

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2025-04-16T17:09:42

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.229745

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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/8427/MD_3318594963600707194008427.json

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PO_4997045792502054351401749

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2025-04-16T15:42:59

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.244556

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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_beta180_2011" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5264/MD_1307843150091763370485264.json

null

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PO_4985267629719002127888880

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2025-04-17T18:37:27

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.087026

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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/6108/MD_8188271779524401846046108.json

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PO_4987610807969073574656133

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2025-04-16T16:10:20

DS_ilijykl0t0fn_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_4986618264139335845385398

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2025-04-16T21:17:22

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.313807

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4990285342520502169184167

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2025-04-17T18:06:06

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.22134

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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/4777/MD_9327527362213246081594777.json

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PO_4979860453563662379790727

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2025-04-16T20:10:51

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.302796

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/8594/MD_1124222042454116950998594.json

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PO_4984691523562347311369878

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2025-04-16T21:27:46

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.320991

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4977546311480798896278576

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2025-04-16T16:29:35

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.156387

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4439399104401685782793101

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2025-04-16T21:23:51

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/9301/MD_2485506562021134560729301.json

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PO_1011632718384536317415443

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2025-04-16T18:41:25

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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[ 0, 0, 0 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7887/MD_6892626451521140006317887.json

null

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PO_1011856248020663849779622

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2025-04-16T17:47:31

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.315044

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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_1009954896134126453394319

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2025-04-17T17:35:57

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.184048

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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_1010249027253640572023794

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2025-04-16T20:35:09

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.248397

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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/0243/MD_9757361646625408768600243.json

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PO_1010911982667539168846111

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2025-04-16T21:14:40

DS_ilijykl0t0fn_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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[ "test_dih_beta180_501" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3905/MD_1320754970374031661093905.json

null

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PO_1011174024319227342447693

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2025-04-16T20:42:26

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.237224

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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/1391/MD_4480675805058533338761391.json

null

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PO_1011199256376569264262379

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2025-04-16T16:29:45

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.252424

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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/2264/MD_1224407003992511138342264.json

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PO_1011245289570768039697883

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2025-04-16T17:16:57

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.297897

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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/7988/MD_8772732980530194933977988.json

null

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PO_1011265813367473622841749

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2025-04-16T19:04:44

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

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PO_1012591303200998590754690

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2025-04-16T20:28:56

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4441349761537553293669631

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2025-04-16T18:10:42

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.272404

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4443758320837455011454684

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2025-04-16T15:42:59

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/4135/MD_3458220169630688481314135.json

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PO_4445060867451537311921772

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2025-04-16T16:09:56

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.243128

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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_beta180_824" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2050/MD_7170247247341690523392050.json

null

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PO_4452051453442677922724886

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2025-04-17T18:26:41

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.208155

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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/1635/MD_5408709742148030525881635.json

null

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PO_4449811165507863951997878

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2025-04-16T16:04:40

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.261819

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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/7923/MD_1141986224850720529927923.json

null

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PO_4467401752872938505208127

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2025-04-16T17:56:50

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.263899

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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/0512/MD_6180982688521081117830512.json

null

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PO_4453675829983815219051033

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2025-04-16T17:49:49

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,660.931876

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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_beta180_102" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/0828/MD_5041150820713111765250828.json

null

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PO_4459504069414995597266323

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2025-04-16T21:37:22

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.265243

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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_beta180_1942" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/5112/MD_2111563951984930033275112.json

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PO_4463254022957656764664108

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2025-04-16T21:44:51

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.276525

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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/4358/MD_2700877602157936154094358.json

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PO_4463012677933660486397045

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2025-04-16T17:48:04

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,660.733458

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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 ]

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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/5824/MD_1014294506960768520705824.json

null

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PO_4469152193020212874120634

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2025-04-16T21:57:13

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.199095

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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/6983/MD_1753732698153790628626983.json

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PO_4464984417418563556748842

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2025-04-16T21:27:46

DS_ilijykl0t0fn_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_1013418441314074609472684

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2025-04-16T16:04:57

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.265672

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/6033/MD_6714424881440777934416033.json

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PO_1013812604227337535890570

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2025-04-16T19:56:50

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.19328

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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/7671/MD_8643670439387363239287671.json

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PO_1014131434499508000549455

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2025-04-16T18:57:04

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/9353/MD_9268456146591700716489353.json

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PO_1014220252376397338584664

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2025-04-16T21:09:01

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4493980070018700884095109

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2025-04-16T16:29:25

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.301476

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4497653486652451850162379

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2025-04-16T18:34:37

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.232429

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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/0463/MD_3658524119155139463250463.json

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PO_4496950051245464106730613

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2025-04-17T18:48:22

DS_ilijykl0t0fn_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/5202/MD_1086845055867124744315202.json

data/MD/4870/MD_8881069991179737511564870.json

null

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PO_1051727112020066294375514

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2025-04-16T17:49:42

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.29334

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/0102/MD_3776945934584828382480102.json

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PO_1051770852453737232297241

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2025-04-16T17:48:31

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.198767

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/0472/MD_6568781567945103927700472.json

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PO_1051795511349315337542656

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2025-04-16T17:14:08

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.225364

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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/8699/MD_2181091780330435711048699.json

null

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PO_4479303743307920855378973

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2025-04-16T20:58:52

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.165323

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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/2205/MD_5525860338772928390552205.json

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PO_4481485724562168793031049

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2025-04-16T18:57:59

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.253959

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1014862515072374352677309

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2025-04-16T22:04:30

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.252965

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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_1052070715351930161606768

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2025-04-16T17:20:39

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.310727

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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/5026/MD_1265291429200662182815026.json

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PO_1052047754584417934400122

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2025-04-16T21:12:08

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

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PO_1052015978471980453547814

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2025-04-16T15:43:19

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.189792

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1015114324054634742562447

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2025-04-16T21:13:01

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.175969

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1015247012965217692162117

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2025-04-16T18:13:31

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.221023

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/6352/MD_4417363418833354684716352.json

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PO_1052740415536678763159684

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2025-04-17T18:06:06

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1015202967150404227032236

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2025-04-16T20:51:28

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.263899

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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/2472/MD_9251344157653780110922472.json

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PO_1053728878672843166641573

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2025-04-16T19:57:22

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.294141

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4540378806630795244316313

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2025-04-16T20:33:21

DS_ilijykl0t0fn_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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0

[ 0, 0, 0 ]

[ "test_dih_beta180_1234" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8966/MD_7580678689551357122968966.json

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PO_4549170614161812302474862

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2025-04-16T18:09:14

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.206653

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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_beta180_806" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8390/MD_4171280097941734278988390.json

null

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PO_4537959367324341114641402

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2025-04-16T17:15:37

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,660.733893

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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/9215/MD_1083050931140717185749215.json

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PO_4556598595934528315449857

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2025-04-16T19:57:46

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.310024

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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/4929/MD_4146448391294699174454929.json

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PO_4561282098477738486167820

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2025-04-16T17:31:19

DS_ilijykl0t0fn_0

1

ORCA

DFT-ωB97X

-17,661.308619

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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/4907/MD_3233860435872195856654907.json

null

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