colabfit/CHON_JCP_2020 · Datasets at Hugging Face

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2025-04-16T19:49:42

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2025-04-16T16:43:28

DS_3td9plyix4ib_0

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2025-04-16T20:03:41

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2025-04-16T20:25:42

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2025-04-16T17:32:26

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2025-04-16T16:45:28

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2025-04-16T20:07:31

DS_3td9plyix4ib_0

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2025-04-16T21:51:00

DS_3td9plyix4ib_0

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2025-04-16T18:26:51

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2025-04-16T20:24:25

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,598.225072

[]

null

CO_1260624395228887471174431

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C5H7NO

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PO_5228634713181348529431082

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2025-04-17T18:06:06

DS_3td9plyix4ib_0

1

Gaussian

null

-12,388.848032

[]

null

CO_9437087705180433781278632

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C5H8N2O2

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PO_1086311439173046642729995

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2025-04-16T15:42:55

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,787.296757

[]

null

CO_6045621252876411027974926

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C6H9NO

A9B6CD

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null

data/MD/8305/MD_3844258920615407798638305.json

null

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PO_1086352184546688775622751

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2025-04-16T17:32:22

DS_3td9plyix4ib_0

1

Gaussian

null

-10,976.426788

[]

null

CO_2943390010426346088140594

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C7H11NO

A11B7CD

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20

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1086453717313862876311881

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2025-04-16T16:09:51

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,338.607921

[]

null

CO_5478063122230656352452693

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C4H9NO3

A9B4C3D

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17

4

0

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null

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null

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PO_5235115280812673318082810

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2025-04-16T21:51:46

DS_3td9plyix4ib_0

1

Gaussian

null

-10,938.03876

[]

null

CO_2336478998520386871160009

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C7H9NO

A9B7CD

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18

4

0

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5234404743671521083536519

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2025-04-16T18:11:35

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,088.034675

[]

null

CO_6610711496406836559763663

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C3H6N4O

A6B4C3D

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14

4

0

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null

data/MD/8305/MD_3844258920615407798638305.json

null

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PO_5241213849204986382511393

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2025-04-16T21:52:07

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,591.71105

[]

null

CO_7344841678245952825143197

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C5H7NO

A7B5CD

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14

4

0

[ 0, 0, 0 ]

[ "CHON_4420" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_5242118289135170192618253

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2025-04-16T18:12:42

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,787.392422

[]

null

CO_2294204675011284705353058

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C6H9NO

A9B6CD

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

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17

4

0

[ 0, 0, 0 ]

[ "CHON_2534" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

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PO_1086584030053177588852509

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2025-04-16T16:06:22

DS_3td9plyix4ib_0

1

Gaussian

null

-10,883.125783

[]

null

CO_5707500062126542691597779

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C5H7NO2

A7B5C2D

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

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15

4

0

[ 0, 0, 0 ]

[ "CHON_2799" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1087441493912419204962982

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2025-04-16T21:43:25

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,057.712265

[]

null

CO_1205951809584756335357622

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C5H9NO2

A9B5C2D

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

[ 0.29411764705882354, 0.5294117647058824, 0.058823529411764705, 0.11764705882352941 ]

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

17

4

0

[ 0, 0, 0 ]

[ "CHON_3682" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_1034222211418167837582224

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2025-04-17T17:56:16

DS_3td9plyix4ib_0

1

Gaussian

null

-13,365.681598

[]

null

CO_4729076862220671032319737

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[ false, false, false ]

C4H6N2O3

A6B4C3D2

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

[ 0.26666666666666666, 0.4, 0.13333333333333333, 0.2 ]

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

15

4

0

[ 0, 0, 0 ]

[ "CHON_817" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1087765153846530570437365

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2025-04-16T15:23:08

DS_3td9plyix4ib_0

1

Gaussian

null

-9,939.250719

[]

null

CO_1057816146514012235870846

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C6H11NO

A11B6CD

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

[ 0.3157894736842105, 0.5789473684210527, 0.05263157894736842, 0.05263157894736842 ]

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

19

4

0

[ 0, 0, 0 ]

[ "CHON_1010" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}

PO_1034372866504962736440934

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2025-04-16T20:22:40

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,888.59057

[]

null

CO_1264885468264559204384887

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C5H8N2O

A8B5C2D

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

[ 0.3125, 0.5, 0.125, 0.0625 ]

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

16

4

0

[ 0, 0, 0 ]

[ "CHON_1453" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}

PO_5244335735863665854836421

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2025-04-16T20:04:36

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,202.399188

[]

null

CO_7242814042015640570318785

7242814042015640570318785116585906192715293254692788420976488059295089777358095556800728113791424364264976501842450796567595198334030362291631725914919048

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[ false, false, false ]

C4H10N2O2

C2H5NO

A5B2CD

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

[ 0.2222222222222222, 0.5555555555555556, 0.1111111111111111, 0.1111111111111111 ]

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

18

4

0

[ 0, 0, 0 ]

[ "CHON_3660" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

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PO_5253578806731569011809015

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2025-04-16T17:32:22

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,992.586842

[]

null

CO_1202000906017944816018007

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[ false, false, false ]

C5H5NO2

A5B5C2D

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

[ 0.38461538461538464, 0.38461538461538464, 0.07692307692307693, 0.15384615384615385 ]

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

13

4

0

[ 0, 0, 0 ]

[ "CHON_1215" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}

PO_5251900599994886900133656

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2025-04-16T18:14:38

DS_3td9plyix4ib_0

1

Gaussian

null

-10,815.036549

[]

null

CO_7732994880834083376059833

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[ false, false, false ]

C5H3NO2

A5B3C2D

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

[ 0.45454545454545453, 0.2727272727272727, 0.09090909090909091, 0.18181818181818182 ]

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

11

4

0

[ 0, 0, 0 ]

[ "CHON_2343" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}

PO_5256647628681937177635473

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2025-04-16T16:31:02

DS_3td9plyix4ib_0

1

Gaussian

null

-10,848.919297

[]

null

CO_1002136289888429908650695

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C5H5NO2

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2025-04-16T21:29:37

DS_3td9plyix4ib_0

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Octopus

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C5H10N2O

A10B5C2D

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2025-04-16T21:28:46

DS_3td9plyix4ib_0

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null

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C4H4N4O

A4B4C4D

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2025-04-16T15:44:14

DS_3td9plyix4ib_0

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Gaussian

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null

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C6H10N2O

A10B6C2D

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PO_1088532114249741417601685

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2025-04-16T16:09:44

DS_3td9plyix4ib_0

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Gaussian

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C4H11NO

A11B4CD

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2025-04-17T17:45:49

DS_3td9plyix4ib_0

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Gaussian

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C5H5N3O

A5B5C3D

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PO_1089570812037073026295601

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2025-04-17T18:16:17

DS_3td9plyix4ib_0

1

Gaussian

null

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C5H5NO

A5B5CD

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PO_1088073823058342670474262

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2025-04-16T16:50:03

DS_3td9plyix4ib_0

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null

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C5H7N3O

A7B5C3D

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PO_1088028972967710280706284

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2025-04-17T18:16:17

DS_3td9plyix4ib_0

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C6H7NO2

A7B6C2D

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PO_1088915273227331435151867

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2025-04-16T17:54:01

DS_3td9plyix4ib_0

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C6H10N2O

A10B6C2D

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1034669605731122561106298

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2025-04-16T17:42:29

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,809.56295

[]

null

CO_3071213235227521827229496

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C6H11NO

A11B6CD

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null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_5283950067814250763771520

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2025-04-16T17:17:43

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_6308021691370027259594064

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C6H11NO2

A11B6C2D

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20

4

0

[ 0, 0, 0 ]

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null

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null

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PO_5288910944449451640292168

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2025-04-17T18:37:27

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_6014282406335347130598563

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C5H9NO

A9B5CD

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4

0

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5276527137818519366668186

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2025-04-17T18:37:27

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,125.868227

[]

null

CO_6196153868610975789089081

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C4H6N2O2

C2H3NO

A3B2CD

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

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14

4

0

[ 0, 0, 0 ]

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null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_5268458335412881924906810

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2025-04-16T16:04:01

DS_3td9plyix4ib_0

1

Gaussian

null

-11,411.796668

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null

CO_7551758392125434566249646

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C6H10N2O

A10B6C2D

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

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19

4

0

[ 0, 0, 0 ]

[ "CHON_355" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5264867568421031753795171

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2025-04-16T17:15:37

DS_3td9plyix4ib_0

1

Gaussian

null

-11,984.334131

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null

CO_8919734009441207382439484

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C6H11NO2

A11B6C2D

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

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20

4

0

[ 0, 0, 0 ]

[ "CHON_2831" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5264120625389996272546552

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2025-04-16T16:09:44

DS_3td9plyix4ib_0

1

Gaussian

null

-11,379.435367

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null

CO_1296232110698551099752547

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C6H8N2O

A8B6C2D

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4

0

[ 0, 0, 0 ]

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5270308241968530684969758

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2025-04-16T15:44:22

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_4655876556672587377227968

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C6H10N2O

A10B6C2D

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

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19

4

0

[ 0, 0, 0 ]

[ "CHON_2499" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5271544378245786685066866

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2025-04-16T16:46:57

DS_3td9plyix4ib_0

1

Gaussian

null

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CO_2500704736149104147709425

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2025-04-16T18:08:39

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2025-04-16T21:52:07

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C5H7N3O

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2025-04-16T15:45:50

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C5H7NO3

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2025-04-16T15:42:40

DS_3td9plyix4ib_0

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C4H2N4O

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2025-04-16T21:37:22

DS_3td9plyix4ib_0

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C5H6N2O

A6B5C2D

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2025-04-16T18:46:05

DS_3td9plyix4ib_0

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C5H5NO3

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2025-04-16T21:28:46

DS_3td9plyix4ib_0

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C4H5NO2

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2025-04-16T21:13:40

DS_3td9plyix4ib_0

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C5H9NO2

A9B5C2D

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2025-04-17T17:35:57

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C6H8N2O

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2025-04-16T20:58:52

DS_3td9plyix4ib_0

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2025-04-16T18:55:36

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2025-04-16T17:54:22

DS_3td9plyix4ib_0

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C4H3N3O

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2025-04-16T16:29:01

DS_3td9plyix4ib_0

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C3H7N3O2

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2025-04-17T17:56:16

DS_3td9plyix4ib_0

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C7H9NO

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PO_5311264825425669737520626

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2025-04-16T16:26:41

DS_3td9plyix4ib_0

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C6H10N2O

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PO_5307302238504045323774391

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2025-04-16T16:50:16

DS_3td9plyix4ib_0

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C4H4N4O

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PO_5318594025228264198965211

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2025-04-16T21:12:41

DS_3td9plyix4ib_0

1

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C6H11NO

A11B6CD

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PO_5315233067592743913942918

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2025-04-16T19:00:55

DS_3td9plyix4ib_0

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2025-04-16T17:32:52

DS_3td9plyix4ib_0

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PO_1091458332970978852816480

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2025-04-16T18:33:21

DS_3td9plyix4ib_0

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C7H11NO

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PO_1091433669802565972737916

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2025-04-16T16:05:15

DS_3td9plyix4ib_0

1

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null

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C6H11NO

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PO_1036461110502836440492290

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2025-04-16T21:51:46

DS_3td9plyix4ib_0

1

Gaussian

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null

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C4H5N3O

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1036428838800181259420125

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2025-04-16T16:55:24

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,744.664273

[]

null

CO_1189973635939558360256316

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C6H7NO

A7B6CD

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15

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0

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null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_1092309838077098656756934

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2025-04-16T20:04:36

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_1738352334119099559061367

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C7H9NO

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18

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0

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5324239624163318410992500

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2025-04-16T21:52:07

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,059.780447

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null

CO_4731291485090928438315170

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C5H9NO2

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17

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0

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null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_1037163095665848692085459

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2025-04-16T20:09:21

DS_3td9plyix4ib_0

1

Gaussian

null

-10,746.425407

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null

CO_1074539827344227286876408

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C4H5N3O

A5B4C3D

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13

4

0

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[ "CHON_3974" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1036515596685714238359151

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2025-04-16T18:22:11

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,988.979477

[]

null

CO_5705303195858283303911254

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C4H7N3O

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PO_1092812076312303382201035

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2025-04-16T16:32:50

DS_3td9plyix4ib_0

1

Gaussian

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null

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C6H5NO2

A6B5C2D

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PO_1092876146701226871513832

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2025-04-16T16:04:50

DS_3td9plyix4ib_0

1

Octopus

DFT

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null

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C4H7N3O

A7B4C3D

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null

data/MD/9866/MD_1050083842533186217009866.json

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PO_1092651443964727559373766

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2025-04-16T21:37:22

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,818.670821

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null

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C6H11NO

A11B6CD

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0

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null

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null

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PO_1092448453749022431881249

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2025-04-16T21:52:07

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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C5H6N2O2

A6B5C2D2

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15

4

0

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null

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null

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PO_1092414064961316770843749

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2025-04-16T20:40:07

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_2866301479280117433902408

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CH4N2O

A4B2CD

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8

4

0

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null

data/MD/6579/MD_4295366278907444114466579.json

null

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PO_1092547918000443922640246

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2025-04-16T18:31:36

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_9977752851576254671126600

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C5H8N2O2

A8B5C2D2

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

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4

0

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5330210475102796915130344

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2025-04-16T18:41:17

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,904.207522

[]

null

CO_2425675853338257516080064

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C4H9NO2

A9B4C2D

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4

0

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null

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PO_5333542660004678483189023

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2025-04-16T21:52:07

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_1276048081231351168038868

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C6H8N2O

A8B6C2D

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17

4

0

[ 0, 0, 0 ]

[ "CHON_2045" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5342686987169541375756131

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2025-04-16T18:26:42

DS_3td9plyix4ib_0

1

Gaussian

null

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C5H8N2O

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data/MD/3233/MD_2603606962396995252223233.json

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PO_5351407684614727294115730

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2025-04-17T17:56:16

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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C6H9NO

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null

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null

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PO_5353324311114955790680086

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2025-04-16T21:27:46

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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C5H9NO2

A9B5C2D

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

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null

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PO_5356127345927946721800624

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2025-04-16T18:43:44

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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C6H9NO2

A9B6C2D

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0

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null

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null

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PO_1093641471077913232114345

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2025-04-16T16:07:22

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,024.329884

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null

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C5H7NO2

A7B5C2D

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

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15

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0

[ 0, 0, 0 ]

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null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_1093655936200004806240495

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2025-04-16T21:13:01

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,202.564803

[]

null

CO_8944700322579679517656566

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C3H3N3O2

A3B3C3D2

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

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11

4

0

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null

data/MD/8305/MD_3844258920615407798638305.json

null

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PO_1093494673277326437872520

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2025-04-16T18:36:02

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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CHNO

ABCD

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4

0

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null

data/MD/0954/MD_5333442340444368721860954.json

null

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PO_1093751280915672534293209

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2025-04-17T17:45:49

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_4517740634209631079443908

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C7H11NO

A11B7CD

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

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20

4

0

[ 0, 0, 0 ]

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1093790345649431014993389

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2025-04-16T20:35:09

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_9167835746362046141924266

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C7H9NO

A9B7CD

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18

4

0

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1093849841370131011340074

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2025-04-17T18:48:22

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_5298787875681756372981599

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C5H6N2O2

A6B5C2D2

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15

4

0

[ 0, 0, 0 ]

[ "CHON_5035" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5345279358279887639950031

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2025-04-16T17:29:28

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,094.813361

[]

null

CO_4895641833924743065310445

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C4H4N2O2

C2H2NO

A2B2CD

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

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12

4

0

[ 0, 0, 0 ]

[ "CHON_498" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_1037687533135268289654663

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2025-04-16T21:51:00

DS_3td9plyix4ib_0

1

Gaussian

null

-4,614.643144

[]

null

CO_6193737440292371763334710

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[ false, false, false ]

CH3NO

A3BCD

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

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

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

6

4

0

[ 0, 0, 0 ]

[ "CHON_1575" ]

null

data/MD/3492/MD_2464610594995880892303492.json

null

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PO_1094751297027037638083880

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2025-04-16T16:28:45

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,067.97493

[]

null

CO_9959543068678571888191538

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C5H9NO2

A9B5C2D

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

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17

4

0

[ 0, 0, 0 ]

[ "CHON_4355" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

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PO_1094619956823548684268088

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2025-04-16T16:05:31

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,913.213948

[]

null

CO_1024618497886627801297874

10246184978866278012978748809340463702926898357134145584959762218006387788383405815652140346704143580523321401686521065483777539381745304171729959761661738

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[ false, false, false ]

C4H3N3O

A4B3C3D

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

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

11

4

0

[ 0, 0, 0 ]

[ "CHON_2036" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_1094605269401482197093761

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2025-04-16T18:46:05

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,810.466122

[]

null

CO_1117155245549313385907180

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C6H11NO

A11B6CD

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

[ 0.3157894736842105, 0.5789473684210527, 0.05263157894736842, 0.05263157894736842 ]

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

19

4

0

[ 0, 0, 0 ]

[ "CHON_3667" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_5364642019415343529434830

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2025-04-16T18:55:36

DS_3td9plyix4ib_0

1

Gaussian

null

-11,006.923489

[]

null

CO_8875055337125350647652846

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C7H13NO

A13B7CD

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

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22

4

0

[ 0, 0, 0 ]

[ "CHON_178" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5364303750249161192704224

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2025-04-16T17:58:24

DS_3td9plyix4ib_0

1

Gaussian

null

-10,976.058813

[]

null

CO_1145052692067788493491698

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C7H11NO

A11B7CD

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

[ 0.35, 0.55, 0.05, 0.05 ]

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

20

4

0

[ 0, 0, 0 ]

[ "CHON_2543" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5372888375875966001161651

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2025-04-16T18:34:37

DS_3td9plyix4ib_0

1

Gaussian

null

-9,937.238569

[]

null

CO_3965630243799247070879814

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C6H11NO

A11B6CD

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

[ 0.3157894736842105, 0.5789473684210527, 0.05263157894736842, 0.05263157894736842 ]

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19

4

0

[ 0, 0, 0 ]

[ "CHON_3807" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_5372339234826539792862610

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2025-04-16T18:34:37

DS_3td9plyix4ib_0

1

Gaussian

null

-11,346.256428

[]

null

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