Thermodynamic Calculations

The implementation calculates thermodynamics of radical based on three different techniques:

• THERGAS: This calculates radicals based on the difference between the parent molecule (hydrogen added to radical). Losses dependent on symmetry, vibrational moments, disassociation energies, and rotational (still in progress).

• Benson Radical Rules: Benson rules for radicals are explicitely given (based on Table 2.14 from Benson's book and corrections given in the literature).

• THERM: Structural dependent corrections, which include vibrational moments, disassociation energies, and rotational moments, are made to the parent structure.

The general methodology, common to the calculations are the use of Benson rules or HBI structures coupled with symmetric, steric and ring strain corrections.