4.THERGAS: : a computer program for the evaluation of thermochemical data of molecules and free radicals in the gas phase
A computer program, THERGAS, for the automatic computation of ΔfH°, S° and C°p of molecules and free radicals in the gas phase has been developed. The calculations use the methods of S.W. Benson: bond and group additivity with ring, cis, ortho, gauche, symmetry and optical isomer corrections – analysis of differences (symmetries, optical isomers, spin, translation, external rotation, vibrations, moments of inertia, potential barriers and BDE) between a free radical R ● and its parent molecule RH.The only input to the computer is the molecular formula of species, all the computations are achieved completely automatically.
Muller et al., J Chim Phys (1995) 92, 1154-1178