colabfit/COMP6v2-wB97MV-def2TZVPP · Datasets at Hugging Face

PO_1000071002081471232124206

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2025-04-16T15:44:14

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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PO_1000078645397442427880553

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2025-04-17T18:26:41

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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PO_1000017929219703959382080

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2025-04-17T18:48:22

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-29,715.702195

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2025-04-16T21:09:01

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

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2025-04-16T17:24:18

DS_m6etjqhlu40m_0

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2025-04-16T15:44:21

DS_m6etjqhlu40m_0

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2025-04-16T18:09:14

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T18:53:17

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2025-04-16T21:43:16

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2025-04-17T17:56:16

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2025-04-16T18:12:11

DS_m6etjqhlu40m_0

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2025-04-17T17:35:57

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T17:15:37

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T17:11:48

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T16:45:20

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-17T18:06:06

DS_m6etjqhlu40m_0

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2025-04-16T18:46:38

DS_m6etjqhlu40m_0

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2025-04-16T20:58:52

DS_m6etjqhlu40m_0

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C10H16N2O

A16B10C2D

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

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data/MD/6657/MD_9739077086028509363206657.json

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PO_1000218032120525682049990

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2025-04-16T21:28:46

DS_m6etjqhlu40m_0

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DFT-wB97MV

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null

CO_1316930484145063901650082

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C15H10Cl2N2O

C15Cl2H10N2O

A15B10C2D2E

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

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PO_1000293425263921415622635

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2025-04-16T16:29:37

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-45,318.901057

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null

CO_3289634672569449552280693

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C14H11Cl2NO2

C14Cl2H11NO2

A14B11C2D2E

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

[ 0.4666666666666667, 0.06666666666666667, 0.36666666666666664, 0.03333333333333333, 0.06666666666666667 ]

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data/MD/2773/MD_6916712779605053726392773.json

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2025-04-16T18:44:19

DS_m6etjqhlu40m_0

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2025-04-16T21:21:56

DS_m6etjqhlu40m_0

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ORCA 4.2.1

DFT-wB97MV

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2025-04-16T21:56:50

DS_m6etjqhlu40m_0

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ORCA 4.2.1

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2025-04-16T21:13:01

DS_m6etjqhlu40m_0

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2025-04-16T16:51:35

DS_m6etjqhlu40m_0

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2025-04-16T16:07:26

DS_m6etjqhlu40m_0

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2025-04-16T21:12:08

DS_m6etjqhlu40m_0

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2025-04-16T17:41:26

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2025-04-16T15:44:40

DS_m6etjqhlu40m_0

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{"basis-set": "def2TZVPP", "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 end\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 1\"\nStep 3:\n! wb97m-v def2-tzvpp def2/j rijcosx tightscf ScfConvForced grid4 finalgrid6 gridx7 vdwgrid4\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 2\"", "hash": "5357386503770192112730480530601318466034439654644089395298541303843638885177490931503935656695650923163600923038223680675429394563769707603190872201210367", "id": "MD_5357386503770192112730480"}

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2025-04-16T16:07:10

DS_m6etjqhlu40m_0

1

ORCA 4.2.1

DFT-wB97MV

-24,419.14324

[]

null

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C17H17N3O

A17B17C3D

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

[ 0.4473684210526316, 0.4473684210526316, 0.07894736842105263, 0.02631578947368421 ]

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null

data/MD/0480/MD_5357386503770192112730480.json

data/MD/4133/MD_7737661070628428891504133.json

null

{"dipole": [0.5515113472938538, 1.3007456064224243, -0.4271329343318939], "force-corrections": [[-7.05865677446127e-05, -0.0007097358466126025, 0.0004968857392668724], [-0.007234122604131699, 0.0030429232865571976, -0.004287176765501499], [0.0009689443977549672, 0.0002819758665282279, -0.0010996806668117642], [0.006260457914322615, -0.0012613950530067086, 0.0006556747830472887], [0.004740406293421984, -0.003573385300114751, 0.005253790877759457], [0.00018344608542975038, -0.0013629861641675234, 0.0011915075592696667], [0.0005780698265880346, 0.00013166408461984247, 7.727049523964524e-05], [0.00038394308649003506, 0.001445234171114862, -0.000520979636348784], [0.0010166049469262362, 0.0005397067288868129, -0.0013852696865797043], [-0.00036045393790118396, 0.0008090801420621574, -0.00016302014410030097], [-0.0001902056101243943, 0.0014314487343654037, 0.00016213764320127666], [-0.001980261877179146, -0.00038659246638417244, -0.00024099550500977784], [-0.010659793391823769, 0.005335354711860418, 0.0012892134254798293], [0.0003780755214393139, 0.0010372765827924013, 5.813334064441733e-05], [-0.00037104199873283505, -0.0014155845856294036, -0.00031627234420739114], [0.00617649219930172, 0.000992752960883081, -0.00021851166093256325], [0.003600070020183921, -0.0065430100075900555, -0.0015666767721995711], [-0.0019003042252734303, -0.0001606372243259102, 0.00038804567884653807], [-0.0003881401498802006, -0.000490857579279691, -6.87629944877699e-05], [-0.00020719226449728012, 0.0008008296135812998, 0.00017861220112536103], [-0.0008008863078430295, 0.0005577270057983696, 0.00014532294881064445], [0.0005598567659035325, -0.00020176878024358302, 0.00021385539730545133], [0.00023256737040355802, -0.0004772345710080117, 0.0008071525953710079], [0.00017580030544195324, -0.0005581106524914503, 0.0005547867040149868], [-0.0001581749238539487, -0.0002932178322225809, 0.0012051287340000272], [-7.305831968551502e-05, -0.0002195264387410134, -0.0010041026398539543], [-2.549227019699174e-06, 0.0008721285848878324, -0.00038300768937915564], [0.0001931082078954205, 0.0013019010657444596, 0.00010107525304192677], [0.00048278470057994127, 0.000518196087796241, -0.0005715012084692717], [0.00040408180211670697, 0.00023756944574415684, -0.0007948033162392676], [-0.00045904985745437443, -0.0004743093450088054, -0.00021629124239552766], [0.0008967175963334739, -0.0007884519873186946, -0.00016056162712629884], [4.051740324939601e-05, -0.0006483143661171198, -0.0003988453827332705], [-0.00020102044800296426, -0.0005961109418421984, -0.00018315318448003381], [-0.0008708927198313177, -0.00042291657882742584, 0.00021356060460675508], [-0.0006545069627463818, -8.787369733909145e-05, 0.0001215692245750688], [-0.00031362107256427407, 0.0006437431438826025, 0.00026399901253171265], [-0.0003760837425943464, 0.000692499743308872, 0.00020189538190606982]], "hash": "7737661070628428891504133017311641527212395386162235372858015023074988011659219195634667667221539072824334164139087426714756117881224963554334948779469040", "id": "MD_7737661070628428891504133"}

{"basis-set": "def2TZVPP", "input": "Step 1:\n! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P\nDFTD\nGRAD] 1 end\n%scf maxiter 256 end\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 1\"\nStep 3:\n! wb97m-v def2-tzvpp def2/j rijcosx tightscf ScfConvForced grid4 finalgrid6 gridx7 vdwgrid4\n! MORead\n%moinp \"PATH TO .gbw FILE FROM STEP 2\"", "hash": "5357386503770192112730480530601318466034439654644089395298541303843638885177490931503935656695650923163600923038223680675429394563769707603190872201210367", "id": "MD_5357386503770192112730480"}

Datasets:

colabfit
/

COMP6v2-wB97MV-def2TZVPP

Cite this dataset
Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. COMP6v2-wB97MV-def2TZVPP. ColabFit, 2024. https://doi.org/10.60732/e98b76e7

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:

Collection including colabfit/COMP6v2-wB97MV-def2TZVPP

COMP6v2 -- ColabFit

Cite this dataset Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. COMP6v2-wB97MV-def2TZVPP. ColabFit, 2024. https://doi.org/10.60732/e98b76e7

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:

Collection including colabfit/COMP6v2-wB97MV-def2TZVPP

Cite this dataset
Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. COMP6v2-wB97MV-def2TZVPP. ColabFit, 2024. https://doi.org/10.60732/e98b76e7