The role of exchange in systematic DFT errors for some organic reactions

被引：57
|
作者：
Brittain, David R. B. [1 ]
Lin, Ching Yeh [1 ]
Gilbert, Andrew T. B. [1 ]
Izgorodina, Ekaterina I. [1 ]
Gill, Peter M. W. [1 ]
Coote, Michelle L. [1 ]
机构：
[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT, Australia
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 08期
基金：
澳大利亚研究理事会;
关键词：
DENSITY-FUNCTIONAL THEORY; ENERGY DIFFERENCES; POLYMERIZATION; ACCURATE; BONDS;
D O I：
10.1039/b818412g
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：
Serious (up to 87 kJ mol(-1)) systematic DFT errors in a series of isodesmic reactions are found to be due to the DFT exchange component, and can be largely corrected by substitution of the DFT exchange energy with the Fock exchange energy.
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页码：1138 / 1142
页数：5
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