Quantifying and Understanding Errors in Molecular Geometries
Author:
Affiliation:
1. Department of Chemistry, University of California, Irvine, California 92697, United States
2. Department of Physics, University of California, Irvine, California 92697, United States
Funder
Division of Chemistry
Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.0c03034
Reference40 articles.
1. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
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4. Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals
5. Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO
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