Chemistry Letters, Vol.31, No.12, 1220-1221, 2002
Density functional studies on the solvation free energy of the proton in methanol
The proton solvation free energy in methanol was calculated by B3LYP flavor of density functional calculations with the Poisson-Boltzmann solvation model. Solvents were taken into account in a hybrid manner, i.e., one to five molecules of methanol were explicitly considered while other solvent molecules were represented with an implicit solvation model.