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

Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G.
J. Phys. Chem. B 2000, 104, 2178.

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 parameterized 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 parameterization is based on 2184 free energies of solvation of 275 neutral solutes and 49 ions in water and 90 organic solvents.

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