ThermoCompare CompareMode CompareReference
where:
CompareMode: The type of comparison
CompareReference: Depending on the CompareNode, see below
NASA: Use a nasa polynomial file as the reference. The name of the molecule should have a correspondence to a description. In this case the CompareReference is the name of the file. In this case the CompareReference is the name of the file in NASA format. The MolDescriptor parameter gives the correspondence between the name of the molecule and the structure.
Benson: Use a file where each line is a set of Benson parameters as the reference. The name of the molecule should have a correspondence to a description. In this case the CompareReference is the name of the file in Benson format. The MolDescriptor parameter gives the correspondence between the name of the molecule and the structure.
THERGAS: Use a THERGAS calculation as a reference. CompareReference has the list of molecules, where each line lists the molecule description (in the form of molform) and the molecule name.
THERM: Use a THERM calculation as a reference. CompareReference has the list of molecules, where each line lists the molecule description (in the form of molform) and the molecule name.
BensonRadical: Use a BensonRadical calculation as a reference. CompareReference has the list of molecules, where each line lists the molecule description (in the form of molform) and the molecule name.
Other important parameters used for comparing are:
method (default: THERGAS): This is the calculation that is compared to the reference
molform: (default: NANCY): This is the form the molecule description used (for both comparison elements)
MolDescriptor: For the Benson or NASA comparisons, the MolDescriptor parameter gives the correspondence between the name of the molecule and the structure. Each line in the file has the molecule description (in the form of molform) and the molecule name.