How Accurate Are DFT Treatments of Organic Energies?
Author:
Affiliation:
1. Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, and Institute of Organic Chemistry, Justus-Liebig University Giessen, Heinrich-Buff-Ring 58, 35392 Giessen, Germany
Publisher
American Chemical Society (ACS)
Subject
Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/ol070354w
Reference40 articles.
1. Progressive Systematic Underestimation of Reaction Energies by the B3LYP Model as the Number of C−C Bonds Increases: Why Organic Chemists Should Use Multiple DFT Models for Calculations Involving Polycarbon Hydrocarbons
2. Accurate Calculations of Bond Dissociation Enthalpies with Density Functional Methods
3. Trends in R−X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): A Surprising Shortcoming of Density Functional Theory
4. Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn–Sham Density Functional Theory
5. Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals
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