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

被引:184
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
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
收藏
页码:5753 / 5755
页数:3
相关论文
共 41 条