A Systematic Failing of Current Density Functionals: Overestimation of Two-Center Three-Electron Bonding Energies
Author:
Affiliation:
1. Laboratoire de Chimie Théorique, Université de Paris-Sud, 91405 Orsay Cedex, France
2. Laboratoire de Chimie Théorique (CNRS, UMR 7616), Université Pierre et Marie Curie, Tour 22, Case 137, 4 Place Jussieu, 75252 Paris Cedex, France
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp982441z
Reference37 articles.
1. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
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