HEATS OF FORMATION OF ORGANIC-MOLECULES BY ABINITIO METHODS - THIAALKANES

Authors
ALLINGER NL YANG LR MOTOC I BENDER C LABANOWSKI JK
Citation
Nl. Allinger et al., HEATS OF FORMATION OF ORGANIC-MOLECULES BY ABINITIO METHODS - THIAALKANES, Heteroatom chemistry, 3(1), 1992, pp. 69-72
Citations number
13
Journal title
Heteroatom chemistry → ACNP
ISSN journal
10427163
Volume
3
Issue
1
Year of publication
1992
Pages
69 - 72
Database
ISI
SICI code
1042-7163(1992)3:1<69:HOFOOB>2.0.ZU;2-P
Abstract
The bond energy scheme for calculating heats of formation of organic m olecules from ab initio data (6-31G) has been extended to include 24 compounds containing sulfur in the sulfide oxidation state. The rms de viation from the experimental values for these compounds is 0.54 kcal/ mol, which is approximately experimental error.