How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?

被引：389

作者：

Zhao, Yan

Truhlar, Donald G. ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 06期

关键词：

D O I：

10.1021/jp7109127

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 performance of various density functionals has been tested for three sets of reaction energies involving radicals. It is shown that two recently designed functionals, M05-2X and M06-2X, provide the best performance. These functionals provide useful and affordable methods for future mechanistic studies involving organic radicals.

引用

页码：1095 / 1099

页数：5

共 37 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C
Barone, V
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) : 6158 - 6170
[2] Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters:: The mPW and mPW1PW models
Adamo, C
Barone, V
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (02) : 664 - 675
[3] Development of density functionals for thermochemical kinetics
Boese, AD
Martin, JML
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (08) : 3405 - 3416
[4] New exchange-correlation density functionals: The role of the kinetic-energy density
Boese, AD
Handy, NC
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (22) : 9559 - 9569
[5] Protonated 2-methyl-1,2-epoxypropane: A challenging problem for density functional theory
Carlier, PR
Deora, N
Crawford, TD
[J]. JOURNAL OF ORGANIC CHEMISTRY, 2006, 71 (04) : 1592 - 1597
[6] Progressive systematic underestimation of reaction energies by the B3LYP model as the number of C-C bonds increases: Why organic chemists should use multiple DFT models for calculations involving polycarbon hydrocarbons
Check, CE
Gilbert, TM
[J]. JOURNAL OF ORGANIC CHEMISTRY, 2005, 70 (24) : 9828 - 9834
[7] Assessment of Gaussian-3 and density functional theories for a larger experimental test set
Curtiss, LA
Raghavachari, K
Redfern, PC
Pople, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (17) : 7374 - 7383
[8] Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
Curtiss, LA
Redfern, PC
Raghavachari, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (12)
[9] Optimized parameters for scaling correlation energy
Fast, PL
Corchado, J
Sanchez, ML
Truhlar, DG
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (17) : 3139 - 3143
[10] FRISCH MJ, 2003, GAUSSIAN 03 REV D 01

← 1 2 3 4 →