On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".
|Title||On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".|
|Publication Type||Journal Article|
|Year of Publication||2009|
|Authors||Klamt, Andreas, Mennucci Benedetta, Tomasi Jacopo, Barone Vincenzo, Curutchet Carles, Orozco Modesto, and F Luque Javier|
|Journal||Acc Chem Res|
|Pagination||489-92; discussion 493-7|
|Date Published||2009 Apr 21|
|Keywords||Chemical, Models, Quantum Theory, Solvents, Thermodynamics, Water|
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.