colabfit/CHON_JCP_2020 · Datasets at Hugging Face

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2025-04-16T16:52:26

DS_3td9plyix4ib_0

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2025-04-16T21:38:17

DS_3td9plyix4ib_0

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2025-04-16T17:09:42

DS_3td9plyix4ib_0

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2025-04-16T17:54:05

DS_3td9plyix4ib_0

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2025-04-16T19:57:22

DS_3td9plyix4ib_0

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Octopus

DFT

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2025-04-16T20:57:06

DS_3td9plyix4ib_0

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2025-04-16T18:54:22

DS_3td9plyix4ib_0

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Octopus

DFT

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2025-04-16T17:16:57

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,845.062683

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CO_1572452974238586793674104

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PO_1002635475708058630960959

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2025-04-16T18:07:53

DS_3td9plyix4ib_0

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Gaussian

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CO_8471281568995326216611438

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C6H11NO2

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2025-04-16T17:13:46

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2025-04-16T20:26:39

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2025-04-16T17:54:59

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2025-04-16T17:08:59

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2025-04-16T16:31:50

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2025-04-16T16:03:53

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2025-04-16T16:33:14

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2025-04-16T21:22:14

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2025-04-16T16:45:28

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2025-04-16T18:07:46

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2025-04-16T19:02:27

DS_3td9plyix4ib_0

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2025-04-16T17:06:11

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C4H8N2O2

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2025-04-17T17:35:57

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C5H7NO2

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2025-04-16T20:15:53

DS_3td9plyix4ib_0

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C5H5NO

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2025-04-16T17:29:43

DS_3td9plyix4ib_0

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C6H10N2O

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PO_4937974769234136465409050

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2025-04-16T16:04:50

DS_3td9plyix4ib_0

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C7H9NO

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PO_1002119439627048489836218

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2025-04-16T16:49:30

DS_3td9plyix4ib_0

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CH3NO2

A3B2CD

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2025-04-16T17:31:44

DS_3td9plyix4ib_0

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Octopus

DFT

-2,026.274281

[]

null

CO_1210103255869048787452532

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C5H7NO2

A7B5C2D

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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_4925314923693557783669920

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2025-04-16T18:06:19

DS_3td9plyix4ib_0

1

Gaussian

null

-11,009.022666

[]

null

CO_3274544442690681382519461

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C7H13NO

A13B7CD

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22

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0

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_4925033512218491691322036

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2025-04-16T19:03:57

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,776.608958

[]

null

CO_1274311217578977269232101

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C6H9NO

A9B6CD

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0

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null

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null

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PO_1003582630890616960165287

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2025-04-16T21:12:08

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,987.794282

[]

null

CO_1557345098018223708687870

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C4H7N3O

A7B4C3D

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15

4

0

[ 0, 0, 0 ]

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null

data/MD/8305/MD_3844258920615407798638305.json

null

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PO_1003454901293850181348304

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2025-04-16T21:28:46

DS_3td9plyix4ib_0

1

Gaussian

null

-11,376.587351

[]

null

CO_1940765974149647277905648

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C6H8N2O

A8B6C2D

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17

4

0

[ 0, 0, 0 ]

[ "CHON_1974" ]

null

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null

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PO_1004347879260905113973507

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2025-04-16T18:34:37

DS_3td9plyix4ib_0

1

Gaussian

null

-10,949.629684

[]

null

CO_1205157019712817754001054

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C5H11NO2

A11B5C2D

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

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19

4

0

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1004350768555291885573271

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2025-04-16T17:55:33

DS_3td9plyix4ib_0

1

Gaussian

null

-12,791.825947

[]

null

CO_1975238634112178309667820

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C4H5N3O2

A5B4C3D2

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14

4

0

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[ "CHON_2262" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1004701269394701029946766

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2025-04-16T21:52:07

DS_3td9plyix4ib_0

1

Gaussian

null

-9,837.235912

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null

CO_4046173323082036340716175

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C6H5NO

A6B5CD

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13

4

0

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[ "CHON_4888" ]

null

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null

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PO_1004614453896642271988653

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2025-04-16T20:42:25

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,745.193261

[]

null

CO_4444534553299896943369205

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C6H7NO

A7B6CD

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15

4

0

[ 0, 0, 0 ]

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null

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2025-04-17T17:56:16

DS_3td9plyix4ib_0

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2025-04-16T18:24:27

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2025-04-16T16:06:34

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2025-04-16T20:05:02

DS_3td9plyix4ib_0

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2025-04-16T18:47:34

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2025-04-16T16:56:41

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2025-04-16T21:43:16

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C4H7N3O2

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2025-04-17T17:56:16

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2025-04-16T15:23:03

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2025-04-16T16:44:56

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2025-04-16T21:56:50

DS_3td9plyix4ib_0

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C4H7N3O

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2025-04-16T17:11:09

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2025-04-16T21:22:14

DS_3td9plyix4ib_0

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PO_1009114128382498772574523

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2025-04-16T17:49:42

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2025-04-16T20:42:07

DS_3td9plyix4ib_0

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C5H7NO3

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PO_1009320326942258711594814

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2025-04-16T18:07:48

DS_3td9plyix4ib_0

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2025-04-16T21:27:46

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2025-04-16T16:29:31

DS_3td9plyix4ib_0

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2025-04-16T19:57:30

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C6H9NO2

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2025-04-16T21:27:46

DS_3td9plyix4ib_0

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C5H9N3O

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2025-04-17T18:16:17

DS_3td9plyix4ib_0

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C5H9NO2

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2025-04-16T20:35:09

DS_3td9plyix4ib_0

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Octopus

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C4H6N2O2

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2025-04-16T18:59:47

DS_3td9plyix4ib_0

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PO_1008813309894226664920496

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2025-04-16T21:13:40

DS_3td9plyix4ib_0

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C5H7NO3

A7B5C3D

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PO_1007587882359576031764941

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2025-04-16T19:57:19

DS_3td9plyix4ib_0

1

Octopus

DFT

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null

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C3H2N2O3

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null

data/MD/8305/MD_3844258920615407798638305.json

null

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PO_1007779336249517827034625

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2025-04-17T18:37:27

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_1856541495019376354508118

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C5H9N3O

A9B5C3D

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PO_1008005039532652677926043

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2025-04-16T18:33:20

DS_3td9plyix4ib_0

1

Gaussian

null

-8,901.809918

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null

CO_1072790941850323076674293

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C5H11NO

A11B5CD

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1007960497853968165217190

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2025-04-16T17:18:29

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,094.284749

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null

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C4H4N2O2

C2H2NO

A2B2CD

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null

data/MD/9866/MD_1050083842533186217009866.json

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PO_1008201221974824988196031

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2025-04-16T20:15:53

DS_3td9plyix4ib_0

1

Gaussian

null

-11,378.779709

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null

CO_5094254742477952631422040

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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_4433079793698684005312067

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2025-04-16T20:25:42

DS_3td9plyix4ib_0

1

Gaussian

null

-10,938.965602

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null

CO_1320144675788522267952297

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C7H9NO

A9B7CD

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_4438134675420088689642202

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2025-04-16T20:04:30

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_6040081916107603359036720

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C4H2N4O

A4B4C2D

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_4437967857190066035626743

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2025-04-16T15:43:58

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,776.077669

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null

CO_2260990839365759043953922

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C6H9NO

A9B6CD

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data/MD/9866/MD_1050083842533186217009866.json

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PO_4439936863508102455806961

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2025-04-16T17:30:41

DS_3td9plyix4ib_0

1

Gaussian

null

-12,018.541475

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null

CO_5475728171226376108122025

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C6H13NO2

A13B6C2D

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0

[ 0, 0, 0 ]

[ "CHON_3980" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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

PO_4435052508815179286461528

4435052508815179286461528785530915039236699662464671839356048663171568346796252160270188897455535374356053847096902305776543402835892594818817383448351022

2025-04-16T18:29:07

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,854.542491

[]

null

CO_1824897436862873142317714

1824897436862873142317714889369809605903612747315160224051365931439819033560505764685892595880452295132456433797622311464074039591358744356055334223024693

12854822706831854506553421758415027733310918755877047869015528437272650900362886999994863745947001452315975888791388110758292844109508963842936400237828405

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.8580291, 1.14600733, -0.21025692 ], [ 0.26133152, 0.91510615, 0.18541364 ], [ 1.39892758, 1.85158577, 0.05097194 ], [ 1.11423024, 3.34524665, -0.0421858 ], [ 1.66327277, 2.68958551, -1.25575869 ], [ 3.09564435, 2.65068569, -1.34467633 ], [ 3.56225165, 1.88643738, -0.28823542 ], [ 2.68335709, 1.42293635, 0.52494856 ], [ 0.52994981, -0.04409311, 0.67669065 ], [ 0.05763904, 3.58663084, -0.06763731 ], [ 1.75416954, 4.00786119, 0.5306642 ], [ 1.08439523, 2.5854646, -2.16521852 ], [ 3.55047216, 2.61039943, -2.24360025 ], [ 4.62987196, 1.73074815, -0.17492006 ] ]

[ false, false, false ]

C5H6N2O

A6B5C2D

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

[ 0.35714285714285715, 0.42857142857142855, 0.14285714285714285, 0.07142857142857142 ]

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

14

4

0

[ 0, 0, 0 ]

[ "CHON_3135" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

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

PO_4992869699725134093579175

4992869699725134093579175161335210253413318962850652537529788742466851475070568525978996820822887205459839712173124182920469197506547292089031802692085621

2025-04-16T21:52:07

DS_3td9plyix4ib_0

1

Gaussian

null

-13,691.650554

[]

null

CO_4652872493158704821819851

465287249315870482181985132774405655623301114299000553645294255694652385045468433398717251371163255124217248558291422327266130126108874450123658899129455

8465634067600946221515563181828524137479783200326889126310677166461412808992923704336748468752198004671678749687457936983805827614074903901258527368230808

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.243215, 0.71777, 0 ], [ -1.243215, 0.71777, 0 ], [ 0, -1.435541, 0 ], [ 0, 1.334048, 0 ], [ -1.155319, -0.667024, 0 ], [ 1.155319, -0.667024, 0 ], [ 2.302075, 1.329104, 0 ], [ -2.302075, 1.329104, 0 ], [ 0, -2.658208, 0 ], [ 0, 2.346769, 0 ], [ -2.032362, -1.173385, 0 ], [ 2.032362, -1.173385, 0 ] ]

[ false, false, false ]

C3H3N3O3

CHNO

ABCD

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

[ 0.25, 0.25, 0.25, 0.25 ]

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

12

4

0

[ 0, 0, 0 ]

[ "CHON_1281" ]

null

data/MD/9864/MD_1121209121309589879929864.json

null

{"method_functional": "HYB_GGA_XC_B1B95", "hash": "11212091213095898799298647898117585337653466819563292837961501692071357843048153117396647721200260861848958851019547384496203578395621094918816323518851666", "id": "MD_1121209121309589879929864"}

PO_4999789348483177956005163

4999789348483177956005163108064676729212587233034695248004537477206045719230520929346140938618512169583213042141480581821798828993985136129037557276437202

2025-04-16T20:22:27

DS_3td9plyix4ib_0

1

Gaussian

null

-11,006.737821

[]

null

CO_9094096283933829983802383

9094096283933829983802383336225111453846245137828315055690194935870822049639551487387624752830287852798382237887641270787511841850348993735835612257299820

7369730583891452979313243838960107608677418312803947404814718554412386555637853753701714161338917256510083150558392001763097021159387675303040537190935879

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -2.143336, -1.715909, 0.144933 ], [ -1.935472, -0.403284, -0.626338 ], [ -0.736757, 0.360393, -0.145775 ], [ -0.742528, 1.096912, 1.146504 ], [ -0.401914, 1.816483, -0.104951 ], [ 1.090916, 1.554292, -0.318127 ], [ 0.724325, 0.025677, -0.452412 ], [ 1.313678, -0.920152, 0.392304 ], [ 2.65493, -1.201632, 0.063993 ], [ -2.994181, -2.276381, -0.254038 ], [ -1.252045, -2.346757, 0.080894 ], [ -2.329145, -1.521089, 1.205632 ], [ -1.816589, -0.61963, -1.696083 ], [ -2.828072, 0.230726, -0.538825 ], [ -1.723247, 1.297304, 1.348332 ], [ -0.986892, 2.664255, -0.440488 ], [ 1.511591, 1.980161, -1.231164 ], [ 1.711828, 1.809591, 0.543615 ], [ 0.823007, -0.286297, -1.505518 ], [ 2.751067, -1.587156, -0.964127 ], [ 3.296919, -0.313025, 0.15842 ], [ 3.007876, -1.964987, 0.761454 ] ]

[ false, false, false ]

C7H13NO

A13B7CD

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

[ 0.3181818181818182, 0.5909090909090909, 0.045454545454545456, 0.045454545454545456 ]

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

22

4

0

[ 0, 0, 0 ]

[ "CHON_26" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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

PO_4982063001717469170788696

4982063001717469170788696264682060160898860937332345635982977771726696558011938792464633626778009913094298049932807964246824238943597795747653604033155372

2025-04-16T16:56:02

DS_3td9plyix4ib_0

1

Gaussian

null

-10,906.877943

[]

null

CO_6917138082279385415367053

6917138082279385415367053312912835429104102599239881218634569894972168709789936451272718652380581764465841777059941230595786940701912727387681943205744824

6156546514183795186573846905850226294704968625313566977212423700397702158146814367231561265074935236024674244019869058870812191285832303434499638944631175

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -2.423349, 1.528101, -0.213433 ], [ -1.9427, 0.519141, 0.08392 ], [ -1.358341, -0.737677, 0.463935 ], [ -0.351601, -1.470736, -0.402544 ], [ 0.428915, -0.578344, -1.180265 ], [ 0.966456, -0.003785, 0.033814 ], [ 2.418017, 0.306967, 0.159813 ], [ 1.378424, 1.421543, 0.126341 ], [ 0.102279, -0.880976, 0.903842 ], [ -2.030046, -1.399533, 1.003467 ], [ -0.493179, -2.483311, -0.759958 ], [ 2.913602, 0.083613, 1.099012 ], [ 3.026899, 0.160456, -0.725309 ], [ 1.302851, 2.007968, -0.78212 ], [ 1.161511, 1.966077, 1.038579 ], [ 0.375287, -1.33208, 1.84776 ] ]

[ false, false, false ]

C7H7NO

A7B7CD

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

[ 0.4375, 0.4375, 0.0625, 0.0625 ]

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

16

4

0

[ 0, 0, 0 ]

[ "CHON_4142" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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

PO_4987603702509232837862012

4987603702509232837862012528942239132695156573295708044611695690727809314809336482621237419827740520238063026348945495440834752768505162129844358795766165

2025-04-16T21:13:01

DS_3td9plyix4ib_0

1

Gaussian

null

-11,917.699355

[]

null

CO_5470544183248342631556294

5470544183248342631556294841332150120980731633034526091957676405769835140230832099470209537710689579623707458962888751623723619034360012282432832742793559

6302981986085128196561846005326949025675210017259400176697412853616705588014703679759611633285307949893346250759805100768930125599619765582280790742289810

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 1.773903, 1.334493, -0.289801 ], [ 1.017265, 0.041425, -0.566595 ], [ 1.734713, -1.102963, -0.1155 ], [ -0.324092, -0.048243, 0.234209 ], [ -0.04593, -0.126202, 1.617496 ], [ -1.176176, 1.114426, -0.023218 ], [ -1.870748, 2.062242, -0.265051 ], [ -1.050425, -1.273617, -0.210107 ], [ -1.607515, -2.227351, -0.54728 ], [ 1.221488, 2.198318, -0.665344 ], [ 1.935411, 1.459354, 0.783687 ], [ 2.745505, 1.310509, -0.795527 ], [ 0.780713, -0.047642, -1.635392 ], [ 2.657651, -1.011338, -0.369948 ], [ 0.6785, -0.766604, 1.688977 ], [ -2.495297, 2.897819, -0.46809 ] ]

[ false, false, false ]

C6H7NO2

A7B6C2D

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

[ 0.375, 0.4375, 0.0625, 0.125 ]

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

16

4

0

[ 0, 0, 0 ]

[ "CHON_3027" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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

PO_4986601013894109125427823

49866010138941091254278235238225667662583841260004643235357699834579554952375995388547287620920125178699429113796580010960185979840809821678142011461781

2025-04-16T18:14:17

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,962.312526

[]

null

CO_1271769229243062247309611

12717692292430622473096114157197014658765495525038335277958193991828762472337959120331151069449025830726040153962410367772222118357119974294288110233919073

4857158161652485917517856095723782021711547612449337408435430521693094363929269406626551474974608297009241361513628652494153813710637136457187213833674202

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.08280777, 1.27327975, 0.07218559 ], [ -0.01227141, 0.023224, -0.07528816 ], [ 1.18638356, -0.71037807, -0.24666696 ], [ 1.24704843, -1.85398823, 0.22342867 ], [ 0.09286848, -2.36336363, 0.84708042 ], [ -1.17976355, -1.88805666, 0.31930288 ], [ -1.20094122, -0.74896038, -0.13079144 ], [ 0.85727237, 1.67730125, 0.07583004 ] ]

[ false, false, false ]

CHN5O

A5BCD

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

[ 0.125, 0.125, 0.625, 0.125 ]

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

8

4

0

[ 0, 0, 0 ]

[ "CHON_1061" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

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

Datasets:

colabfit
/

CHON_JCP_2020

Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. CHON JCP 2020. ColabFit, 2023. https://doi.org/10.60732/c5e37779

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included

Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Cite this dataset Onat, B., Ortner, C., and Kermode, J. R. CHON JCP 2020. ColabFit, 2023. https://doi.org/10.60732/c5e37779

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included

Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. CHON JCP 2020. ColabFit, 2023. https://doi.org/10.60732/c5e37779