✦ LIBER ✦

Heats of formation of organic molecules by ab initio methods: Thiaalkanes

✍ Scribed by Norman L. Allinger; Linrong Yang; Ioan Motoc; Charles Bender; Jan K. Labanowski

Publisher: John Wiley and Sons
Year: 1992
Tongue: English
Weight: 330 KB
Volume: 3
Category: Article
ISSN: 1042-7163
DOI: 10.1002/hc.520030113

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✦ Synopsis

The bond energy scheme for calculating heats of formation o f organic molecules from ab initio data (6-31G*) has been extended to include 24 compounds containing sulfur in the sulfide oxidation state. The m s deviation from the experimental values for these compounds is 0.54 kcallmol, which is approximately experimental error.

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