The Performance of the Handy/Cohen Functionals, OLYP and O3LYP, for the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers

Guner V., Khuong K. S., Houk K., Chuma A., Pulay P.

Journal of Physical Chemistry A, vol.108, no.15, pp.2959-2965, 2004 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 108 Issue: 15
  • Publication Date: 2004
  • Doi Number: 10.1021/jp0369286
  • Journal Name: Journal of Physical Chemistry A
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.2959-2965
  • Hacettepe University Affiliated: Yes

Abstract

The performance of two local exchange functionals, OLYP and O3LYP, developed by Handy and Cohen (Mol. Phys. 2001, 99, 403), has been assessed for predicting activation barriers and reaction energies for a set of eleven pericyclic reactions for which experimental data are well established. The results are compared to B3LYP and CBS-QB3 results previously reported (Guner et al. J. Phys. Chem. A 2003, 107, 11445).