Abstract
In a recent Account, we discussed a universal approach to solvation modeling. We included examples from various SMx models and compared the SM8 method with default versions of continuum solvation models implemented in widely available quantum chemistry programs. In that Account, the SM8 model was found to lead to “considerably smaller errors for aqueous and nonaqueous free energies of solvation for neutrals, cations, and anions, with particularly good performance for nonaqueous data.” Herein, we emphasize that alternative methods for electrostatic modeling can be employed instead of the electrostatics algorithm we employed in SM8: the key issue is not the electrostatics algorithm, but−as discussed in the Account−is rather the consistent treatment of electrostatic and nonelectrostatic contributions. We also discuss a number of other issues relevant to (i) understanding the solvent effect on the properties of molecules and chemical processes and (ii) evaluating solvation models based on a continuum representation of the solvent.
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