Cavitation contribution to the free energy of solvation.: Comparison of different formalisms in the context of MST calculations Original Research Article

We present a systematic study on the contribution of the cavitation term to the solvation free energy of a series of small neutral molecules. Different approaches to the calculation of the cavitation term in MST–SCRF calculations of the solvation free energy are analyzed. Optimum van der Waals parameters to be used with different definitions of cavitation contributions are obtained for water, chloroform and carbon tetrachloride.