Ab Initio Calculations of Carbon-Containing Species and Comparison with Group Additivity Results. Part II. C₄ Species

Abstract

The thermochemistry of 34 C 4 compounds and radicals related to combustion processes have been calculated using the ab initio G3B3 method. The results have been compared to group additivity results and literature values if available. Three different group additivity programs were used, and results concerning the comparison are given.

Perspective on Mechanism Development and Structure‐Activity Relationships for Gas‐Phase Atmospheric Chemistry

“…Even when different software identifies the same groups in a molecule, differences result in the exact value of estimation. When assessing three group additivity packages, THERM, NIST, and THERGAS, different thermo values resulted even when the same groups were found . A more thorough comparison of different additivity implementations and a standardized method to refit group additivity parameters would be helpful in ensuring additivity values are both accurate, up to date and consistent.…”

Calculation of Molecular Thermochemical Data and Their Availability in Databases

“…This is an algorithm that is easy to program and several computer codes have been developed for the purpose (Stein et al 1991, Ritter 1991, Ritter and Bozzelli 1991, Muller et al 1995, CHETAH 1998, Blurock et al 2012, RMG webpage 2012 (for the parameters used in CHETAH see Poling et al (2001) ). Some useful remarks on the applicability of the first three codes can be found in (Burcat 2009). …”