The performance of the Handy/Cohen functionals, OLYP and O3LYP, for the computation of hydrocarbon pericyclic reaction activation barriers
by Guner, V. A.; Khuong, K. S.; Houk, K. N.; Chuma, A.; Pulay, P.
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
- 2959-2965
- URL
- https://dx.doi.org/10.1021/jp0369286
- ISBN/ISSN
- 1520-5215; 1089-5639
- DOI
- 10.1021/jp0369286