Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry
Author:
Affiliation:
1. Graduate School of Engineering, Nagasaki University, Bunkyo 1-14, Nagasaki 852-8521, Japan
2. Research School of Chemistry, Australian National University, Canberra, Australian Capital Territory 2601, Australia
Funder
National Computational Infrastructure
Japan Society for the Promotion of Science
RIKEN Advanced Center for Computing and Communication
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00239
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1. Density Functional Theory
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3. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
4. Dispersion-Corrected Mean-Field Electronic Structure Methods
5. Understanding and Quantifying London Dispersion Effects in Organometallic Complexes
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