A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks.
In a previous work [J. Chem. Phys. 127, 124108 (2007)] we introduced an exact-exchange-based density-functional methodology incorporating dynamical, nondynamical, and dispersion correlations, called DF07. In this work, the performance of the DF07 method is assessed on a variety of thermochemical and kinetic benchmark data including ionization potentials, electron affinities, proton affinities, isomerization energies, bond dissociation enthalpies, and barrier heights of radical reactions. DF07 gives uniform accuracy over all our benchmark data without any refitting of parameters. The importance of the exact-exchange character of DF07 is highlighted through comparison with a three-parameter hybrid meta-generalized-gradient-approximation functional.
Johnson
Erin R
ER
Department of Chemistry, Dalhousie University, Halifax, Nova Scotia B3H 4J3, Canada.
Becke
Axel D
AD