Benson rules provide the foundation of the group additivity method. Within JThermodynamics the Benson rules are defined using several mySQL tables. The Benson rule database is formed by reading in the Benson rules which provides the definition of the center atom, the connecting atoms and the thermodynamic information.
For calculating radical species, JThermodynamics uses Benson rules in two ways. For the THERM and THERGAS implementations, the Benson rules for parent molecule of the radical are used. In these methods, the corrections are made representing the loss of the hydrogen are made. For the BensonRadical method, a special set of Benson rules involving radical atoms as the center and connecting atoms are used (Table 2.14 in Benson's book).
The Benson rule files are read in using the Benson command.
These are a collection of JThermodynamics Benson rule files:
Original:This is the original file used
20210129: This is an updated version using Burke 2015 and Li, Curran 2018
GroupsRadical-20210329: The original Benson rules for radicals given in Table 2.14 in Benson's book.