A density functional that accounts for medium-range correlation energies in organic chemistry

被引：186

作者：

Zhao, Yan ^{[1
]}

Truhlar, Donald G.

机构：

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

[2] Univ Minnesota, Supercomp Inst, Minneapolis, MN 55455 USA

来源：

ORGANIC LETTERS | 2006年 / 8卷 / 25期

关键词：

THERMOCHEMICAL KINETICS; NONCOVALENT INTERACTIONS; EXACT-EXCHANGE; POLY-YNES; APPROXIMATION; DFT; ENTHALPIES; GAUSSIAN-3; COMPLEXES; CUMULENES;

D O I：

10.1021/ol062318n

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

It has recently been pointed out that current density functionals are inaccurate for computing stereoelectronic effects and energy differences of isomerization reactions and isodesmic reactions involving alkanes; this has been interpreted as an incorrect prediction of medium-range correlation energies. This letter shows that the recently published M05-2X functional has good accuracy for all three of the recently highlighted problems and should be useful for a wide variety of problems in organic chemistry.

引用

页码：5753 / 5755

页数：3

共 41 条

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[Anonymous], NWCHEM VERSION 5 0

[2]

Bartlett RJ, 2005, THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY: THE FIRST FORTY YEARS, P1191, DOI 10.1016/B978-044451719-7/50085-8

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