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Enthalpy-of-formation calculations for monosubstituted hydrocarbons

✍ Scribed by Yu. B. Vysotskii; É. G. Éilazyan

Book ID
112529644
Publisher
Springer
Year
1991
Tongue
English
Weight
258 KB
Volume
27
Category
Article
ISSN
0040-5760

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Sets of hydrogen molecule equivalents have been developed which permit the calculation of hydrogenation of different types of carbon-carbon bonds from ab initio total energies (3-21G and 6-31G\* basis sets, and, to a more limited extent, for MP2/6-31G\* data) of reactants and products. The calculate