Authors
Citation
Jjm. Wiener et P. Politzer, COMPARISON OF VARIOUS DENSITY-FUNCTIONAL METHODS FOR COMPUTING BOND-DISSOCIATION ENERGIES, Journal of molecular structure. Theochem, 427, 1998, pp. 171-174
Citations number
30
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
01661280
Volume
427
Year of publication
1998
Pages
171 - 174
Database
ISI
SICI code
0166-1280(1998)427:<171:COVDMF>2.0.ZU;2-0
Abstract
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 t
o 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.