colabfit/3BPA_test_dih_beta150 · Datasets at Hugging Face

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2025-04-16T15:09:29

DS_199ama4h9t7m_0

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2025-04-16T18:30:26

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2025-04-16T21:13:01

DS_199ama4h9t7m_0

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2025-04-17T18:06:06

DS_199ama4h9t7m_0

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2025-04-16T20:58:52

DS_199ama4h9t7m_0

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DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/0683/MD_1541101254271472306250683.json

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PO_4610972994185324038639873

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2025-04-16T16:29:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.141799

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4616500793728621212514498

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2025-04-16T21:43:25

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.969643

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4619125382661496975833969

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2025-04-16T20:43:32

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.166916

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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/3496/MD_3653962133512966995963496.json

null

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PO_1058262730563375090663068

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2025-04-16T16:31:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.726246

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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/8434/MD_1961439617716061186428434.json

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PO_1059304919283712292302134

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2025-04-16T17:52:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.241986

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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_1059363809542322959940807

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2025-04-16T18:57:04

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.22553

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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/5449/MD_2635818743944574452195449.json

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PO_1059409719551598277599162

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2025-04-16T17:29:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.161733

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/4724/MD_4589874635800830338124724.json

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PO_1059214440447712028340323

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2025-04-16T16:33:13

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.145464

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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_1110" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1338/MD_4011133506382278056821338.json

null

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PO_1060011991203503588044684

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2025-04-16T22:03:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.755862

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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[ "test_dih_beta150_25" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/2521/MD_1338843039233290028012521.json

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PO_1019360114232448630002924

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2025-04-16T16:02:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.256599

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1019303616450951924205094

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2025-04-16T20:40:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.240923

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/4098/MD_2501740137994218419974098.json

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PO_4635022671959560881498916

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2025-04-17T18:37:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.1633

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C12H12N2O

A12B12C2D

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

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data/MD/0354/MD_2856659364427218825160354.json

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PO_4630452094787288071631985

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2025-04-16T18:29:47

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_4637048773880957827737753

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2025-04-17T18:37:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.189566

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4637766879437594338559160

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2025-04-16T16:29:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.840773

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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/9076/MD_1829580305238686236989076.json

null

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PO_4653347352051622836892364

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2025-04-16T17:32:26

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.227562

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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/7018/MD_7283148196837740150347018.json

null

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PO_4660128323630803749119375

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2025-04-16T21:52:07

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.24349

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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/9789/MD_9331275690408824236379789.json

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PO_4646952529768195366696473

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2025-04-16T19:07:32

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.127697

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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/8366/MD_1056913388541286640528366.json

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PO_4648379969708356844876999

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2025-04-16T16:46:28

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.148916

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0883/MD_1029942797467606776440883.json

null

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PO_1060180000852744501699882

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2025-04-16T20:50:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.148698

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/1396/MD_7138078816414303646651396.json

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PO_1060568331990037797270190

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2025-04-16T21:14:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.222761

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/3008/MD_1137318625708903963423008.json

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PO_4676479576390294434362319

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2025-04-17T17:56:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.206932

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4676953629839411609350322

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2025-04-16T21:37:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.238572

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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/2663/MD_8399893616447111555252663.json

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PO_4678550256298439203112577

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2025-04-16T17:12:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.145482

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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/1830/MD_8409811505454548675141830.json

null

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PO_1060814479527243501281310

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2025-04-16T21:37:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.007308

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1020797334830819436990780

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2025-04-16T20:08:38

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.200177

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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_4667701587204083134644102

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2025-04-16T17:56:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.227526

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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/7364/MD_1216025690250183389427364.json

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PO_4668120709876969617912401

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2025-04-16T18:46:47

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.166482

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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[ "test_dih_beta150_553" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/9446/MD_1096650693942151557799446.json

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PO_4670372822379338831788401

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2025-04-16T20:04:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.179665

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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_4674906305976564280986820

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2025-04-16T18:52:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.242445

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4687661384841524391593519

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2025-04-16T20:10:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.181673

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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/0845/MD_7133336052262077363120845.json

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PO_1021949189900735646598370

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2025-04-16T18:07:18

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.153594

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1063218587949681110114378

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2025-04-16T17:54:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.248546

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1021701675566361873019193

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2025-04-16T20:29:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.14899

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1062235777427719765936978

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2025-04-16T16:20:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.221509

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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/9768/MD_9308550119903242288359768.json

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PO_1062294118293134850253042

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2025-04-16T16:02:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.155385

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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/7491/MD_4814395008728427460187491.json

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PO_1064016450012348082211920

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2025-04-16T21:30:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.177357

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1062399469683377482397420

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2025-04-17T18:48:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.164941

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1021124118190589988134713

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2025-04-16T18:14:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.165753

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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/4438/MD_1039392567699305520524438.json

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PO_1022102247058636391412051

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2025-04-16T20:58:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.162496

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/6456/MD_3322162559392145133176456.json

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PO_4704470148773607165275332

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2025-04-16T19:49:36

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.108306

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4694991615545088436322633

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2025-04-17T18:26:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154521

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4709455931736792301949397

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2025-04-16T17:30:38

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147307

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/9580/MD_1069888353829621323249580.json

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PO_4714878760072359024154147

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2025-04-16T21:13:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.161058

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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/6226/MD_9440357804605620195266226.json

null

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PO_4723320924349388524867473

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2025-04-16T20:09:21

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.249999

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/2563/MD_8159120279153823676072563.json

null

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PO_4723864385412592077472498

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2025-04-16T18:55:10

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.122441

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/6387/MD_8467553882942319111146387.json

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PO_4712241978603577271300515

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2025-04-16T18:39:28

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.258428

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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/2236/MD_5313049454160295339262236.json

null

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PO_1065674859715724594650409

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2025-04-16T20:19:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.172575

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/8855/MD_1897842134401098155648855.json

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PO_1022684824005268285734956

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2025-04-16T18:52:57

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.226947

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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/9011/MD_5418009841146294859689011.json

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PO_1064440105071641598404722

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2025-04-16T20:37:32

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.241996

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1065717730296821330879953

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2025-04-16T18:34:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.2408

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/9937/MD_4947966776812435772819937.json

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PO_1065751296335846438902262

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2025-04-16T16:56:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.189427

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C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8181/MD_1046547960580900661798181.json

null

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PO_1065744643842625353060347

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2025-04-16T21:30:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.927895

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/4397/MD_9193866855324352134474397.json

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PO_1065947741116398953920158

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2025-04-16T20:11:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.153603

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5379/MD_6241166334488831833955379.json

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PO_1065858768509842870148323

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2025-04-16T21:29:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.195098

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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/7168/MD_7960401989866228594507168.json

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PO_1023346301530816930217891

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2025-04-16T20:10:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.178061

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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/0557/MD_6517045754417703382420557.json

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PO_4732692013120107856595023

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2025-04-16T15:23:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.14326

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/4630/MD_7569701591874413952564630.json

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PO_4749405265661893216057253

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2025-04-16T21:51:00

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.854948

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4741711602159082152559759

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2025-04-16T17:13:47

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.212355

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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data/MD/4631/MD_4037345911119975219934631.json

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PO_4741348388995726418012631

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2025-04-17T17:56:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.159753

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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/9075/MD_1080746506156038021939075.json

null

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PO_1067239973773839771977670

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2025-04-16T16:51:12

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.150091

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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/0486/MD_3973478232467965916510486.json

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PO_1066346586525782131963212

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2025-04-16T21:37:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.149391

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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_1066209761162027964192958

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2025-04-17T18:48:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154457

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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/6647/MD_1017157093246760938536647.json

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PO_1067765598203315388935635

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2025-04-16T18:54:19

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.194656

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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[ "test_dih_beta150_476" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4432/MD_6613912813458146263504432.json

null

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PO_1067835169041774991839930

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2025-04-16T17:52:39

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.228045

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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/2399/MD_2666858505231569448312399.json

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PO_1024556626093245773261629

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2025-04-16T20:11:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.248983

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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_4759726903692766422793621

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2025-04-16T22:03:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.952632

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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/6482/MD_6339385485149023974196482.json

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PO_4764134812551569772130191

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2025-04-16T15:09:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.240183

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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[ "test_dih_beta150_1993" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/9419/MD_1281911379804200587659419.json

null

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PO_4766766376112616216942441

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2025-04-16T18:41:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.930766

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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/7449/MD_1281914847780734796267449.json

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PO_4771466926051800917591329

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2025-04-16T17:52:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.151652

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4767775070322301709527887

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2025-04-16T18:26:42

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.245262

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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/5805/MD_1327813419577224828475805.json

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PO_4773892763031836215646011

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2025-04-16T15:43:19

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.149085

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[ true, true, true ]

C12H12N2O

A12B12C2D

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data/MD/1377/MD_2094342894880243941881377.json

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PO_4783704044451371581398850

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2025-04-16T21:27:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.204722

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1069359009601597954440117

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2025-04-16T16:45:47

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.176668

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4507677010478184062010056

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2025-04-16T21:09:01

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/4134/MD_6904060516893603888734134.json

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PO_4509843624665280870923675

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2025-04-16T16:49:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.222293

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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/7237/MD_1387542112264339683687237.json

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PO_1024748871748743563935669

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2025-04-16T18:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.172261

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1025706638001514482843052

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2025-04-16T17:21:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.110356

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_4792233255488601190276164

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2025-04-16T20:28:56

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.145586

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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/1296/MD_1184670709932063302391296.json

null

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PO_4792365421246525404760172

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2025-04-16T16:04:42

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.199509

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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/9654/MD_1231514285536381275989654.json

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PO_4510077385013912949954497

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2025-04-16T17:20:23

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.160947

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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_4505958519840720210068736

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2025-04-16T21:29:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.869215

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1026683201311962995591577

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2025-04-16T16:07:38

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.111733

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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/5908/MD_3086218967328579110555908.json

null

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PO_1072490763933330441548498

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2025-04-16T15:44:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

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2025-04-16T15:44:05

DS_199ama4h9t7m_0

1

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DFT-ωB97X

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C12H12N2O

A12B12C2D

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PO_1070188221186723609296092

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2025-04-17T17:45:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

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PO_1070185138808866690122871

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2025-04-16T16:50:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

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

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PO_1026278781258859944137701

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2025-04-16T18:38:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8727/MD_1337671997617497700438727.json

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PO_5002224716743269493635699

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2025-04-17T18:48:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.166758

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/8876/MD_8323393883068667709018876.json

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PO_5003601510487164399598196

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2025-04-16T18:16:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.176129

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1027171146540633282697552

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2025-04-16T15:14:06

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.247219

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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/5202/MD_1086845055867124744315202.json

data/MD/4494/MD_7681701052565546303744494.json

null

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PO_1073358107369125523327540

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2025-04-16T21:12:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.146034

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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/9180/MD_4558838611389598866949180.json

null

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PO_1073479823794094811292362

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2025-04-16T20:47:45

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.181518

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1073436511185747012059397

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2025-04-16T16:54:34

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.146238

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_1073509252218227315884767

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2025-04-16T21:22:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.244269

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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