Performing electronic structure calculations in the SMx (x= 12, 8, or D) universal solvent model, one calculates the solvation free energy of a solute (component i) at infinite dilution in a solvent (component j), ∆G solv i,j , where i ={1 or 2} and j ={1 or 2} . The solvation free energy in this context is defined as taking a solute from a non-interacting ideal gas state to solution at the same molecular density (or concentration). We have shown previously that the solvation free energy is readily related to the limiting activity coefficient (γ ∞ i,j ) as :