Identification list for species: about sigma HOT 3 OPEN

In the same effort, I just filtered the list for the GAMESS cavities:

list_HF.txt
removed_HF.txt

Side note:

I have also identified an issue with a CAS number. The tool gave me water as '13670-17-2' which is heavy water... - Normal water is '7732-18-5'

There is also at least one duplicate in the GAMESS database: tetrachloroethylene and tetrachloroethene.

from sigma.

Thanks for the lists.
We could try to improve on this on the future. Some points to keep in mind:

• How to handle cations, anions and other possible intermediate radicals without CAS
• How to handle multiple conformers of the same molecule (currently we are providing only one conformer)

Regarding the usual range of -0.025 to 0.025, this can happen. We are providing here the 'raw' apparent surface charges, after 'averaging' the surface charges this is less likely to happen.

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Well, there is an extension to COSMO-SAC for electrolytes: https://pubs.acs.org/doi/abs/10.1021/ie100689g
Though that isn't of interest to me at current - so I cannot comment on it any further.
(And one more paper: https://www.sciencedirect.com/science/article/pii/S0378381218300347 )

In the case of the sigma profiles, where the range was exceeded, this was for the averaged charge density. Expanding the range takes care of the problem - or changing the parameterisation also would.
But as mentioned above, I am at present not interested in ions - so it is easier for me to just remove them. (And place them in a dedicated list.)
For all stable stepcies, the range of the averaged sigma profile does not exceed the parameterisation range.

As to how to properly handle ions and conformers: I don't know. I do know that other people are also interested in conformers. Whether I will work with them in the future, I do not know.
I would possibly suggest using a slightly more complex naming pattern: either using a "fake CAS number" to append information, say "-c00001", "-c00002" etc. and leave the treatment to code, or an additional column that provides an integer counter for the conformer number with identical CAS numbers. - I'm sure that different people will have different favoured approaches.

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