On the Performance of Continuum Solvation Methods. A Comment on "Universal Approaches to Solvation Modeling"

TitleOn the Performance of Continuum Solvation Methods. A Comment on "Universal Approaches to Solvation Modeling"
Publication TypeJournal Article
Year of Publication2009
AuthorsKlamt, A, Mennucci B, Tomasi J, Barone V, Curutchet C, Orozco M, Luque FJ
JournalAccounts of Chemical Research
Volume42
Issue4
Pagination489 - 492
Date Published2009
ISBN Number0001-4842
Keywordsdielectric theory, energies, formalism, molecules, mst model, solvents
AbstractIn a recent Account, Cramer and Truhlar presented a comparison between the SM8 method and standard versions of other continuum solvation models implemented in widely available quantum mechanical 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". Here, we demonstrate that competing solvation methods are indeed as accurate as the SM8 method, if they are applied with the same, rigor.