The performance of the Handy/Cohen functionals, OLYP and O3LYP, for the computation of hydrocarbon pericyclic reaction activation barriers

by Guner, Vildan A.; Khuong, Kelli S.; Houk, K. N.; Chuma, Anthony Mwangi; Pulay, Peter

The performance of two local exchange functionals, OLYP and 03LYP, 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.

Journal
Journal of Physical Chemistry A
Volume
108
Issue
15
Year
2004
Start Page
2959
ISBN/ISSN
1520-5215; 1089-5639
DOI
10.1021/jp0369286