%0 Journal Article
%T On the Heats of Formation of Alkanes
%A Lii
%A Jenn-Huei
%A Allinger
%A Norman L.
%J Journal of the Mexican Chemical Society
%D 2009
%I Sociedad Qu¨ªmica de M¨¦xico
%X 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.
%K mm4
%K mp4
%K b3lyp
%K dispersion energy
%K heats of formation.
%U http://www.scielo.org.mx/scielo.php?script=sci_abstract&pid=S1870-249X2009000300004&lng=en&nrm=iso&tlng=en