Abstract

LII, Jenn-Huei  and  ALLINGER, Norman L.. On the Heats of Formation of Alkanes. J. Mex. Chem. Soc [online]. 2009, vol.53, n.3, pp.96-107. 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.

Keywords : MM4; MP4; B3LYP; Dispersion Energy; Heats of Formation.