Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works
Author:
Affiliation:
1. Department of Chemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States
2. Department of Chemistry, Washington State University, Pullman Washington 99164-4630 United States
Funder
Basic Energy Sciences
Robert Ramsay Chair Fund, University of Alabama
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00971
Reference102 articles.
1. Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures
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3. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds
4. A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
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