C. Muller et al., THERGAS - A COMPUTER-PROGRAM FOR THE EVALUATION OF THERMOCHEMICAL DATA OF MOLECULES AND FREE-RADICALS IN THE GAS-PHASE, Journal de chimie physique et de physico-chimie biologique, 92(5), 1995, pp. 1154-1178
A computer program, THERGAS, for the automatic computation of Delta(f)
H(o) S-o and C-p(o) of molecules and free radicals in the gas phase ha
s been developed. The calculations use the methods of S.W. Benson: bon
d and group additivity with ring, cis, ortho, gauche, symmetry and opt
ical 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 i
ts parent molecule RH. The only input to the computer is the molecular
formula of species, all the computations are achieved completely auto
matically.