Accurate calculations of bond dissociation enthalpies with density functional methods

被引:110
作者
Yao, XQ
Hou, XJ
Jiao, HJ [1 ]
Xiang, HW
Li, YW
机构
[1] Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China
[2] Univ Rostock eV, Leibniz Inst Organ Katalyse, D-18055 Rostock, Germany
关键词
D O I
10.1021/jp0361125
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 homolytic dissociation enthalpies of various bonds (C-H, N-H, O-H, S-H, X-H, C-C, C-N, C-O, C-S, and C-halogen) have been computed by using five density functional methods (B3LYP, MPW1PW91, B3PW91, B3P86, and MPW1P86). The quality of these methods is comprehensively evaluated on the basis of the available experimental bond dissociation enthalpies, and it is found that the MPW1P86 has the best agreement, while B3LYP performs the largest deviations. Large deviations also are found at the sophisticated CCSD(T) level of theory. The restricted open-shell method underestimates the radical stability.
引用
收藏
页码:9991 / 9996
页数:6
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