colabfit/3BPA_test_dih_beta150 · Datasets at Hugging Face

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2025-04-16T21:44:51

DS_199ama4h9t7m_0

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2025-04-16T18:56:50

DS_199ama4h9t7m_0

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2025-04-16T16:49:26

DS_199ama4h9t7m_0

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2025-04-16T18:13:40

DS_199ama4h9t7m_0

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2025-04-16T19:04:33

DS_199ama4h9t7m_0

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DFT-ωB97X

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C12H12N2O

A12B12C2D

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

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data/MD/7466/MD_7277266162734736417517466.json

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PO_9351922977852249759342190

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2025-04-16T18:36:58

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9328542576615505772223062

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2025-04-16T21:38:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.189525

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[ true, true, true ]

C12H12N2O

A12B12C2D

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PO_9332609535393329043950916

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2025-04-16T21:28:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147716

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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/1477/MD_4742958142518116629761477.json

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PO_9335025503076244688081372

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2025-04-16T17:54:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.140452

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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/2371/MD_6320614652108889038712371.json

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PO_9358169839692766801284434

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2025-04-16T16:26:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.146018

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5202/MD_1086845055867124744315202.json

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PO_9385600820346121072185616

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2025-04-17T17:35:57

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.235672

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9392332317441414861983278

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2025-04-16T17:33:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.185249

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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/3478/MD_2349482406957279169603478.json

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PO_2833647195626575775789732

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2025-04-16T20:16:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.222305

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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/2632/MD_3231284021291276005912632.json

null

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PO_2848107007992936081532003

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2025-04-16T21:23:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.184155

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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/6264/MD_5425938830039983980476264.json

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PO_2855318448962770915535842

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2025-04-16T16:56:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.175744

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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/8474/MD_3696127361540041156528474.json

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PO_2850937604528951718746596

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2025-04-16T21:27:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.1294

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

[ 0, 0, 0 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4246/MD_3079453888695821563894246.json

null

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PO_2850294150339627057871542

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2025-04-16T17:32:32

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.171058

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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/1869/MD_1333529716891708560801869.json

null

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PO_9372784602900535130925293

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2025-04-16T16:29:31

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.180817

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/3334/MD_7761500998272089522433334.json

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PO_9380105524430205225786857

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2025-04-16T16:31:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.166597

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9383433640222716530356382

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2025-04-16T20:58:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.248225

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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/3398/MD_4722167223326850031843398.json

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PO_9382927193487764570576709

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2025-04-16T18:54:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.163264

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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/5154/MD_5864413831665663122215154.json

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PO_2874732472465927571302437

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2025-04-16T20:58:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.172542

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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_2882816149489842646099532

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2025-04-16T16:52:26

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.827828

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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/8842/MD_1137859537984965305398842.json

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PO_2866547807281892825739632

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2025-04-16T20:35:19

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.137305

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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/1967/MD_9020274180907561363391967.json

null

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PO_2881590497540025544292531

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2025-04-16T21:23:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.153087

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_2893045965946719098609480

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2025-04-16T16:33:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.177413

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_2896721120370918343112485

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2025-04-16T18:30:57

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.15348

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9407671695842121119350693

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2025-04-16T16:26:36

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.175933

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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/2877/MD_1842715207051829250822877.json

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PO_9399650054768772433798097

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2025-04-16T18:25:21

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.172194

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_767" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5211/MD_1329158170263758636265211.json

null

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PO_9397313075973805024762395

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2025-04-16T17:12:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.152814

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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/5883/MD_1325436968073829203925883.json

null

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PO_9397116116635880484644076

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2025-04-16T20:24:05

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.188224

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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/1948/MD_4076787285706762101471948.json

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PO_9395581360893948949285788

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2025-04-16T20:58:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.151016

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1011" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0866/MD_7400086051997920034470866.json

null

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PO_9419580575523576114453571

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2025-04-17T17:56:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.197498

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C12H12N2O

A12B12C2D

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

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data/MD/1759/MD_1303894504611672488321759.json

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PO_2900853876799678310865740

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2025-04-16T17:59:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_2900032651572338487311537

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2025-04-16T16:29:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.152339

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_2913234984839477586750902

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2025-04-17T18:26:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.186594

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_2926918396845730741406220

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2025-04-16T15:44:28

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.228622

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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_1619" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4501/MD_1533920481128188376434501.json

null

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PO_2926033163421750350595085

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2025-04-16T17:13:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.177952

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/2225/MD_8017038249470656300572225.json

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PO_2909130414871358855232496

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2025-04-16T18:46:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.140953

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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/1630/MD_3885870345485964886071630.json

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PO_9440889976206222567577890

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2025-04-16T19:49:43

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.144673

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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/5083/MD_6041899987477015806655083.json

null

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PO_9442916338347677806661534

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2025-04-16T17:06:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.17353

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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/4518/MD_1315569981063326044074518.json

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PO_2945586823417086167512579

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2025-04-16T17:47:42

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_2939805938014782144945209

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2025-04-16T20:07:31

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.191645

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/8258/MD_5181879206603267510738258.json

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PO_2939538244360425906906295

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2025-04-16T17:13:10

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147555

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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/9195/MD_9884415516707267188879195.json

null

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PO_2942679465980053511791867

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2025-04-16T18:47:56

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.139081

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_1241" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5992/MD_1148989187063827205565992.json

null

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PO_2936661660420996186543693

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2025-04-16T17:45:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.24215

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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/8038/MD_5431686856526279483118038.json

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PO_2936540758331666008062645

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2025-04-16T16:33:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.232759

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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/8724/MD_1238233448310040829768724.json

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PO_2936826725584868762321008

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2025-04-16T15:44:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.207586

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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/5647/MD_6021919539944724915065647.json

null

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PO_2953668722162328664729233

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2025-04-16T17:44:15

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.722105

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_36" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3380/MD_4815631899406279731603380.json

null

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PO_2959129880872799280538303

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2025-04-16T15:44:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.090119

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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/2409/MD_5249178906039426578102409.json

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PO_9486203380453161550060030

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2025-04-16T16:20:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.19156

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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_9491798439347258951129242

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2025-04-16T21:27:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.255841

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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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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1898/MD_9913414646734037592341898.json

null

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PO_9489567903352334886269783

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2025-04-16T16:08:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.153009

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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_760" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/0769/MD_5812920466470312773200769.json

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PO_9462668271539682641946752

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2025-04-16T16:55:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.129408

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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/4643/MD_9026587934639448169754643.json

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PO_2989657835709237624892623

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2025-04-16T18:10:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.159367

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_2995828912331797786136747

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2025-04-16T19:05:33

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.236102

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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/7810/MD_6258619020268904592357810.json

null

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PO_9494054931815181094994460

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2025-04-16T17:45:43

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.160503

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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[ 0, 0, 0 ]

[ "test_dih_beta150_370" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6348/MD_2270268277296428763446348.json

null

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PO_9494581776003457959892958

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2025-04-16T20:21:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.712726

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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[ "test_dih_beta150_12" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/9786/MD_1204665384261696285159786.json

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PO_9498433875689299280056531

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2025-04-16T18:14:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.172353

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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_9508770515755891140121688

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2025-04-16T18:27:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.182554

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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/2045/MD_1948756427208763062002045.json

null

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PO_2980705826084625226516410

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2025-04-16T21:09:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.140848

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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/5799/MD_6695626842139779467345799.json

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PO_2979413638172894551771362

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2025-04-16T20:24:25

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.83689

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_2979793639046304813637146

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2025-04-16T21:14:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.23648

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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27

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PO_2985686055550469154937900

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2025-04-16T18:07:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.875911

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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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6908/MD_5497305024838152429516908.json

null

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PO_9517364269386759491759953

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2025-04-16T16:26:45

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.125017

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_2176" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2214/MD_3513056293263924693192214.json

null

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PO_3001038644812564121571853

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2025-04-16T16:09:56

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.142375

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_1141" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/9187/MD_4971428563175725754149187.json

null

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PO_3017973920809776798992972

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2025-04-16T18:33:38

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.171175

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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/5266/MD_2473049188654579548745266.json

null

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PO_2993528929835650646902890

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2025-04-16T21:43:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.192232

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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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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6690/MD_1255275008764562527426690.json

null

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PO_2999009208241157998855347

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2025-04-16T21:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.155654

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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/2606/MD_4363618802364136996262606.json

null

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PO_3009588182770864789672564

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2025-04-16T20:28:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.014779

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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_3022671458826910823564942

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2025-04-16T19:01:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.174815

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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_3029476429247484507386917

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2025-04-16T18:39:28

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.246233

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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/4021/MD_4129618834127364936634021.json

null

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PO_9546413489033856642010296

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2025-04-16T20:13:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.199443

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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/8612/MD_4922687687197652446938612.json

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PO_9543371469189888408336392

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2025-04-16T17:48:31

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.165674

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9531381943032305368597641

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2025-04-16T18:34:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.207835

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9554585727904594159873399

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2025-04-16T16:28:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.214225

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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/7784/MD_1204934075137325110027784.json

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PO_9556477128125834966574907

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2025-04-17T18:16:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/9831/MD_9117217197890922337799831.json

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PO_3030400414904155202128046

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2025-04-16T16:52:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3055697451328406970708883

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2025-04-16T20:20:45

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.186853

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3040009952188773706825283

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2025-04-16T21:51:00

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1412/MD_3134801642857518810251412.json

null

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PO_3046459381740185577802345

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2025-04-16T17:12:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1854/MD_1942540318658674487051854.json

null

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PO_9573733608134568831411206

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2025-04-16T16:46:19

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.135697

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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/4079/MD_2504775845833284478794079.json

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PO_9561803581760674178779368

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2025-04-16T17:50:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.158374

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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/8105/MD_1178219415088713820528105.json

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PO_3070980081500393734420970

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2025-04-16T20:58:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.860771

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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/7292/MD_7584445668409989744697292.json

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PO_3082128711420841795991052

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2025-04-16T17:11:10

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.172345

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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/2460/MD_5217282583450882593422460.json

null

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PO_3080099375906087982217853

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2025-04-16T16:43:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.106238

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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_3089013803183596655519223

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2025-04-16T18:30:57

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.846847

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5891/MD_5102459123127375337795891.json

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PO_3064080880749836082129449

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2025-04-16T17:32:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.168173

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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/1802/MD_1007245236902277070271802.json

null

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PO_3065775126582435420131368

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2025-04-16T17:06:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.194863

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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/4988/MD_9514650634637457109214988.json

null

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PO_9607148542899600451996593

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2025-04-16T20:19:31

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.15052

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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/0788/MD_1323127875092147597560788.json

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PO_9603221391479352426653118

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2025-04-16T18:27:12

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.135683

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9614540437637366765502867

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2025-04-16T18:05:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.18672

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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

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6975/MD_4275434211268011758756975.json

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PO_9614240624289511362239290

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2025-04-16T15:45:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.246373

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9595627675292692818343603

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2025-04-16T18:47:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.188738

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9624127328605102759854327

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2025-04-16T16:28:43

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.163879

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_9632057377127205847355406

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2025-04-16T15:42:59

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.184925

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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data/MD/5818/MD_3079516719855760902855818.json

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PO_9636805398262605549890243

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2025-04-16T15:45:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.150782

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta150_791" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/5024/MD_3849222525332792282025024.json

null

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PO_9641265885572864342063747

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2025-04-16T21:43:25

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.191963

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[ true, true, true ]

C12H12N2O

A12B12C2D

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

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PO_3099589421948766839634923

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2025-04-16T16:03:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.179815

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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/6022/MD_9135210206508724083626022.json

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PO_3109503543969885452971796

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2025-04-16T15:45:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.191712

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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

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data/MD/9097/MD_2857383083976090605369097.json

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