Journal of the Mexican Chemical Society
versión impresa ISSN 1870-249X
A broad diverse test set of alkanes and cycloalkanes previously studied with MM4 calculations has had the heats of formation calculated by several different quantum mechanical methods: Hartree-Fock, MP2, and MP4, and also by B3LYP and B3LYP + dispersion energy. Overall, three computational methods (MM4, MP4, and B3LYP + dispersion) yield results that are generally of experimental accuracy. These results are analyzed and compared in some detail.
Palabras llave : MM4; MP4; B3LYP; Dispersion Energy; Heats of Formation.