Hello, I am doing some COSMOtherm calculations with the goal of screening solvents for a target solute. Some of the molecules I need to use are not in the database, so I am creating the cosmo files in Turbomole.
For that, one must select the solvation media in which the molecule will be optimized. I ran some tests and noticed that depending on the solvation media I use, the "ranking" of my solvents concerning the solute changes, leading me to different conclusions on what would be the best solvent for my application. Does anyone have any knowledge on how I should select which solvation media to use?
Thank you in advance.
