The Performance of the Handy/Cohen Functionals, OLYP and O3LYP, for the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers
V. Güner, Kelli S. Khuong, Kendall N. Houk, Anthony Chuma, Péter Pulay · The Journal of Physical Chemistry A · 2004
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).