Comparison of theoretical models of solvation

This is the authors' abstract. We don't add key points for this paper.

In this work, we examine several continuum models for estimating the free energy of solvation. We find statistically that the best overall one-parameter fit depends only on whether there is a hydrogen bond or not. Within the non-hydrogen-bonded set of molecules, a three-parameter fit including molecular volume, molecular surface area, and the electrostatic component from any reaction field model is quite successful. We do not find a strong bias for any of the dielectric models, although the PCM model of Tomasi and co-workers seems to slightly surpass the others. Within the hydrogen-bonded set of compounds, a good fit can be obtained simply by considering the surface accessible area of each atom, together with a dispersion and electrostatic interaction descriptor (a six-parameter fit). Such a model, containing primarily nonquantum chemical descriptors, extrapolates very well to the solvation energies of the non-hydrogen-bonded set with an overall R2 = 0.9334.