Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds
Author:
Affiliation:
1. College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou, Henan Province 450001, P. R. China
2. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct400418u
Reference75 articles.
1. Nobel Lecture: Electronic structure of matter—wave functions and density functionals
2. Self-Consistent Equations Including Exchange and Correlation Effects
3. Electron Correlation Effects in Molecules
4. Homonuclear 3d transition-metal diatomics: A systematic density functional theory study
5. An investigation of density functionals: The first-row transition metal dimer calculations
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