The CUAGAU Set of Coupled-Cluster Reference Data for Small Copper, Silver, and Gold Compounds and Assessment of DFT Methods
Author:
Affiliation:
1. Graduate School of Engineering, Nagasaki University, Bunkyo 1-14, Nagasaki 852-8521, Japan
Funder
National Computational Infrastructure
RIKEN
Japan Society for the Promotion of Science
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b03976
Reference63 articles.
1. Density Functional Theory
2. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
3. MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
4. ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
5. Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures
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