Comparison of various density functional methods for computing bond dissociation energies

被引：33

作者：

Wiener, JJM ^{[1
]}

Politzer, P ^{[1
]}

机构：

[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1998年 / 427卷

关键词：

DFT; reaction energetics; bond dissociation energies;

D O I：

10.1016/S0166-1280(97)00218-2

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：

Nine density functional procedures, differing in their combinations of exchange and correlation functionals and basis sets, were tested for accuracy in computing bond dissociation energies. The best are found to be, in order, the B3P86/6-31+G**, B3P86/6-31+G* and B3PW91/6-31G**. The average error for each of these is less than 2.5 kcal mol(-1). (C) 1998 Elsevier Science B.V.

引用

页码：171 / 174

页数：4

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