Delocalization errors in density functionals and implications for main-group thermochemistry

Sources of Error in DFT Computations of CC Bond Formation Thermochemistries: π→σ Transformations and Error Cancellation by DFT Methods

(2008) Susan N. Pieniazek et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks

(2008) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory

(2008) Gábor I. Csonka et al.   Journal of Chemical Theory and Computation

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE