SCRF methods comparing

The similar accuracies of different well-parameterized continuum models implies that they will also perform similarly for the computation of partition coefficients, and that has proven to be the case in most studies to date (see, for example, Bordner, Cavasotto, and Abagyan 2002 and Curutchet et al. 2003b). In Table 11.4 the previously presented SMx results for the chloroform/water partitioning of die methylated canonical nucleic acid bases are compared to results from die MST-ST/HF/6-31G method, and also to purely electrostatic results obtained using a multipole expansion SCRF method. As the latter does not include any accounting for non-electrostatic effects, its performance is significantly degraded compared to the other two. 

In the future, analysis of this problem at the SCRF level will necessarily have to focus on molecular properties other than the solvation free energy to assess the greater accuracy of one cavity compared to another. Thus, differences in the gas-phase and solvated wave functions, and their corresponding effects on such properties as NMR, IR, and UV spectral transitions, may prove useful in identifying optimal methods for handling the electrostatics. 

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