Updated in 2/11/2011 9:53:49 AM      Viewed: 438 times      (Journal Article)
Acc. Chem. Res. 42 (4): 489–492 (2009)

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

Andreas Klamt , Benedetta Mennucci , Jacopo Tomasi , Vincenzo Barone , Carles Curutchet , Modesto Orozco , F Javier Luque
In 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.
DOI: 10.1021/ar800187p