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

被引：46

作者：

Guner, VA

Khuong, KS

Houk, KN

Chuma, A

Pulay, P

机构：

[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA

[2] Univ Arkansas, Dept Chem & Biochem, Fayetteville, AR 71701 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2004年 / 108卷 / 15期

关键词：

D O I：

10.1021/jp0369286

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

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页码：2959 / 2965

页数：7

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