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

共 50 条

[41] Estimating hydrogen bond energies: comparison of methods
Ahmed T. Ayoub
Jack Tuszynski
Mariusz Klobukowski
Theoretical Chemistry Accounts, 2014, 133
[42] Density functional theory studies on the dissociation energies of metallic salts: Relationship between lattice and dissociation energies
Kim, CK
Won, JG
Kim, HS
Kang, YS
Li, HG
Kim, CK
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2001, 22 (08) : 827 - 834
[43] DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES
BECKE, AD
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08): : 4524 - 4529
[44] THERMOCHEMISTRY + BOND DISSOCIATION ENERGIES
SKINNER, HA
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1964, 15 : 449 - &
[45] Bond dissociation energies in nitramines
E. A. Miroshnichenko
T. S. Kon’kova
Yu. N. Matyushin
Ya. O. Inozemtsev
Russian Chemical Bulletin, 2009, 58 : 2015 - 2019
[46] Bond dissociation energies in nitramines
Miroshnichenko, E. A.
Kon'kova, T. S.
Matyushin, Yu. N.
Inozemtsev, Ya. O.
RUSSIAN CHEMICAL BULLETIN, 2009, 58 (10) : 2015 - 2019
[47] Bond dissociation energies of antioxidants
Zhu, QY
Zhang, XM
Fry, AJ
POLYMER DEGRADATION AND STABILITY, 1997, 57 (01) : 43 - 50
[48] Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods
Jursic, BS
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 62 (03) : 291 - 296
[49] Accurate Prediction of Ir-H Bond Dissociation Enthalpies by Density Functional Theory Methods
Zhou, Yi
Liu, Dingjia
Fu, Yao
Yu, Haizhu
Shi, Jing
CHINESE JOURNAL OF CHEMISTRY, 2014, 32 (03) : 269 - 275
[50] EXPERIMENTAL METHODS FOR MEASUREMENT OF BOND DISSOCIATION ENERGIES AND HEATS OF FORMATION OF RADICALS
SZWARC, M
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1951, 207 (1088): : 5 - 13

← 1 2 3 4 5 →