Dataset
NENCI-2021
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| Name | NENCI-2021 |
|---|---|
| Extended ID | NENCI-2021__Sparrow-Ernst-Joo-Lao-Jr__DS_0j2smy6relq0_0 |
| 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. |
| Authors |
Zachary M. Sparrow Brian G. Ernst Paul T. Joo Ka Un Lao Robert A. DiStasio, Jr |
| DOI |
10.60732/5d2a1ceb
https://commons.datacite.org/doi.org/10.60732/5d2a1ceb https://doi.datacite.org/dois/10.60732%2F5d2a1ceb https://doi.org/10.60732/5d2a1ceb Cite as: 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. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
energy |
| Elements |
Br (0.49%)
C (30.4%) Cl (0.76%) F (1.08%) H (52.01%) Li (0.27%) N (7.05%) Na (0.27%) O (6.99%) P (0.24%) S (0.44%) |
| Number of Configurations | 7,763 |
| Number of Atoms | 129,402 |
| Publication Link | https://doi.org/10.1063/5.0068862 |
| Data Source Link | https://pubs.aip.org/jcp/article-supplement/199609/zip/184303_1_supplements/ |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_0j2smy6relq0_0 |
| Downloads | 9 |
| Files | colabfitspec.json |
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