HOMOLYTIC DISSOCIATION-ENERGIES FROM GVB-LSDC CALCULATIONS

Authors
KRAKA E
Citation
E. Kraka, HOMOLYTIC DISSOCIATION-ENERGIES FROM GVB-LSDC CALCULATIONS, Chemical physics, 161(1-2), 1992, pp. 149-153
Citations number
39
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
161
Issue
1-2
Year of publication
1992
Pages
149 - 153
Database
ISI
SICI code
0301-0104(1992)161:1-2<149:HDFGC>2.0.ZU;2-6
Abstract
GVB-LSDC provides a reasonable account of correlation effects needed f or the calculation of bond dissociation energies. 27 homolytic dissoci ation reactions have been calculated with GVB-LSDC/6-31G(d). GVB-LSDC bond dissociation energies are better than both HF, HF-LSDC, and GVB r esults. The average error is 4 kcal/mol.