Dataset

NENCI-2021


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Name :
NENCI-2021
Extended ID :
NENCI-2021__Sparrow-Ernst-Joo-Lao-Jr__DS_0j2smy6relq0_0
ColabFit ID :
DS_0j2smy6relq0_0
Files :
colabfitspec.json
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.
Num. Configurations :
7,763
Num. Atoms :
129,402
Downloads :
37
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%)
Methods :
CCSD(T) SAPT2+ MP2
Software :
Psi4
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 :
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