How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?

被引：400

作者：

Zhao, Yan

Truhlar, Donald G. ^{[1
]}

机构：

[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 06期

关键词：

D O I：

10.1021/jp7109127

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 various density functionals has been tested for three sets of reaction energies involving radicals. It is shown that two recently designed functionals, M05-2X and M06-2X, provide the best performance. These functionals provide useful and affordable methods for future mechanistic studies involving organic radicals.

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收藏

页码：1095 / 1099

页数：5

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