Identification list for species:

[DetlevCM]

Chemical names are nice for humans, but less practical for computers. It would be nice if the cavities were accompanied by a list of CAS numbers (asked for by many journals nowadays too), to uniquely identify each compound.

There is an online tool available - and I have been running the names through the tool. (This is the one I used: http://cts.fiehnlab.ucdavis.edu/ ) I did not (!) verify every match of name to CAS number, but I suspect between nothing or some errors, some errors are the lesser evil. In addition, I determined that using the cavities with the "regular sigma range" is not posible for ions. Radicals as well as some heavier atom also seem to cause issues.

Here is the 'result' of matching names to CAS numbers for the MOPAC cavities: POA1_working_compounds.txt POA1_ions_radicals_CAS_not_found.txt