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Group equivalents for converting ab initio energies to enthalpies of formation

✍ Scribed by Kenneth B. Wiberg

Publisher: John Wiley and Sons
Year: 1984
Tongue: English
Weight: 265 KB
Volume: 5
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540050212

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✦ Synopsis

Group equivalents which are useful for converting energies derived from ab initio calculations into enthalpies of formation have been obtained. They allow AHf to be estimated from 6-31G* energies with an uncertainty on the order of k 2 kcal/mol.

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