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
Links https://pubs.aip.org/jcp/article-supplement/199609/zip/184303_1_supplements/
https://doi.org/10.1063/5.0068862
Configuration Sets by Name
Configuration Sets by ID
Calculated Properties
ColabFit ID DS_0j2smy6relq0_0
Files colabfitspec.json

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