Heats of formation of alkenes calculated from simple protocols

GAVERNET LUCIANA; FIRPO MARIANO; CASTRO EDUARDO A.

REVUE ROUMAINE DE CHIMIE

Año: 1998 vol. 43 p. 1079 - 1082

0035-3930

Simple enough protocols to convert Hartee-Fock ab-initio total electronic energies for hydrocarbons to accurate heats of formation are applied to an independient set of molecules. Both linear and quadratic formulae involving the number of carbon and hydrogen atoms and total molecular electronic energies at the 6-31 G* basis set level are employed. The comparison with available experimental data shows a very good agreement for both equations, although the quadratic relationship is better than the linear one.