A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method

The SM5.42R solvation model, which is based on SM5-type atomic surface tensions, class IV point charges based on charge model 2, and rigid geometries, is parametrized for the intermediate neglect of differential overlap for spectroscopy (INDO/S) method, both in the original (INDO/S) and more recent (INDO/S2) versions. The parametrization is based on 2184 free energies of solvation of 275 neutral solutes and 49 ions in water and 90 organic solvents.