title: Thermochemistry of Hydrocarbons. Back to Extended Hückel Theory.
abstract: A modified Extended Hückel method that provides accurate values of heats of formation and structural parameters of hydrocarbons is described. The results are reported for an extensive set of molecules and radicals belonging to different classes. The calculated heats of formation for 120 molecules and 26 radicals are close to the experimental data with the mean absolute error of 1.90 kcal/mol. The internal consistency of the calculated data allows reliable prediction of the reaction enthalpy for various hydrocarbon transformations. The proposed scheme is computationally very efficient, and the calculation of a large system requires only a few seconds on a PC. A computer program for the calculation is provided in the Supporting Information .
authors.affiliation: Institució Catalana de Recerca i Estudis Avançats (ICREA), 08010 Barcelona, Spain, and Institute of Computational Chemistry, Universitat de Girona, 17071 Girona, Spain.
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Voityuk