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.
On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”
MENNUCCI, BENEDETTA;TOMASI, IACOPO;CURUTCHET BARAT, CARLES EDUARD;
2009-01-01
Abstract
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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
