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PO_1001700873709821380601157 | 10017008737098213806011571218795942940213513346608224110433506502865935242463332677733762151329047068600861092782664598643241895816731070030011950865924998 | 2025-04-16T19:57:32 | DS_0j2smy6relq0_0 | 1 | Psi4 | CCSD(T) | 0.6997 | null | null | null | null | null | null | null | null | null | null | null | CO_1232791264120609959107086 | 12327912641206099591070866288058593360544254595293655712082428140681560390157231669816722654236110456499100421615217980760242874304102753496639172483460574 | 7126718618780686294585713423279133588989663457091990991659423054122261941942101286766439861404100268620903188558012598510003968597204511574983936316292200 | [
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PO_1001705235283293469323136 | 10017052352832934693231367956325075817545709626524634562122828356016057069651155679137241163933009062983392165980308674181217175473423077498544191315225631 | 2025-04-16T16:07:10 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | -0.572159 | null | null | null | null | null | null | null | null | null | null | null | CO_1028193351020518415364391 | 10281933510205184153643910153814735023285734956308942225021065178870290252140328862823503433079990649734916258618459768105581200884055116455666201142060459 | 1548735775535315799196516546567628214868355715712926968394708151631500701337686327981168494810726125933572709684689578223244797469755840068771053558653166 | [
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false
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1
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PO_1001736012502461952687777 | 10017360125024619526877775255550991863915978776372686875928816728474696536995863114162093542397090085482185933721971848706472888818478874719249736780006929 | 2025-04-16T16:22:12 | DS_0j2smy6relq0_0 | 1 | Psi4 | SAPT2+ | 0.023104 | null | null | null | null | null | null | null | null | null | null | null | CO_6566808538748722216413058 | 656680853874872221641305851211162806099997652309433820372592334792897521409970957881327598063698600494394445869993677638683240278703746979290896044801207 | 10846501085243948022340275405086417280205905547622431813404370985930863353087502644725344985777718395837235235117998696390340594970318973053481982587390520 | [
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6,
1
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6,
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1
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0
] | [
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PO_1001969843869222083107952 | 10019698438692220831079520411309341519483542055886610814964482338050242060215940579414302669284914366593636246856575099578681451033757836527624250216340818 | 2025-04-16T21:43:25 | DS_0j2smy6relq0_0 | 1 | Psi4 | CCSD(T) | 0.21713 | null | null | null | null | null | null | null | null | null | null | null | CO_1109283196361966191137154 | 11092831963619661911371540109941993617018172012953197907925969541363871750797959090806754026858666855944981306877490502369534888706763122961248526907140673 | 7999531194320275301422711572366976740103056029548564541778396865820842891151211669209836445527405333200376406894530186839720070320397469687136930801659844 | [
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[
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false
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6,
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6,
1,
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1
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0,
0
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PO_1001933784222746740120312 | 10019337842227467401203122878144994078709146028639610128947428193444771257433808580557070107754178411590026327537903474226136752009985284676584285172033878 | 2025-04-16T21:31:28 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | 0.032651 | null | null | null | null | null | null | null | null | null | null | null | CO_1034132446179536117655700 | 10341324461795361176557002108912926876427820772763534057257196353214185419437522942610903606527063764816497931530169303808685609412799809110647722446698819 | 9536269596206924608785145888218981173891436955553506974667757639056247703412153919275309544228218287469393090675509763921632917696127963555361455395869300 | [
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16,
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0
] | [
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] | null | data/MD/2832/MD_1124458232235086198202832.json | data/MD/9201/MD_9885344260998101259639201.json | null | {"SAPT2+/aDZ-dispersion": -6.25545, "SAPT2+/aDZ-electrostatics": -14.19697, "SAPT2+/aDZ-exchange": 26.77335, "SAPT2+/aDZ-induction": -4.50093, "dimer-charge": 0.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 3.0, "num_atoms_monomer_b": 6.0, "hash": "9885344260998101259639201654520078804487886726092753823798062299340844740259597580195087089270830741922516842138686670453890022930286087693643656501698133", "id": "MD_9885344260998101259639201"} | {"basis-set": "aug-cc-pVQZ", "hash": "11244582322350861982028321764081069443127451557561743399226996749279891544533085461719036130446406765606449628882073628557923782843450550987541851250999982", "id": "MD_1124458232235086198202832"} |
PO_1001985733183272264038210 | 10019857331832722640382108976915711961022513373586714898544402065408628217664106986682416768059935696191599332372331196304912873674446592736051065330665320 | 2025-04-16T20:25:58 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | -0.284961 | null | null | null | null | null | null | null | null | null | null | null | CO_6608535314217949574214588 | 6608535314217949574214588923882147140916756204715667959127725841827022524272231142839307055197138034085635842560478557663096032821975110697251405257635761 | 9013216639799617352781855529578037114454489591518127085844854658073841443929534620719195713587855938882632584040274864561985806229844094629601806574420206 | [
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[
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[
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false
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6,
1,
6,
1
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End of preview. Expand in Data Studio
Cite this dataset
Sparrow, Z. M., Ernst, B. G., Joo, P. T., Lao, K. U., and Jr, R. A. D. NENCI-2021. ColabFit, 2023. https://doi.org/10.60732/5d2a1ceb
Cite this dataset
Sparrow, Z. M., Ernst, B. G., Joo, P. T., Lao, K. U., and Jr, R. A. D. NENCI-2021. ColabFit, 2023. https://doi.org/10.60732/5d2a1cebThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0j2smy6relq0_0
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Dataset Name
NENCI-2021
Description
NENCI-2021 is a database of approximately 8000 benchmark Non-Equilibirum Non-Covalent Interaction (NENCI) energies performed on molecular dimers;intermolecular complexes of biological and chemical relevance with a particular emphasis on close intermolecular contacts. Based on dimersfrom the S101 database.
Dataset authors
Zachary M. Sparrow, Brian G. Ernst, Paul T. Joo, Ka Un Lao, Robert A. DiStasio, Jr
Publication
https://doi.org/10.1063/5.0068862
Original data link
https://pubs.aip.org/jcp/article-supplement/199609/zip/184303_1_supplements/
License
CC-BY-4.0
Number of unique molecular configurations
7763
Number of atoms
129402
Elements included
Br, C, Cl, F, H, Li, N, Na, O, P, S
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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