Implicit solvation models are sensitive to the solute-solvent boundary, which are often derived from overlapping atomic radii. This work benchmarks six different atomic radii definitions (Pauling, Bondi, UFF, UAHF, UAKS, and UA0) using the conductor-like polarizable continuum model (CPMC) as implemented in Gaussian-16 on a large test set solvation free energies of neutral, anion, and cation solutes. Additionally, the scaling of these radii is investigated to optimize their predictive capacity across charge states and analysis of specific functional groups are provided.

Benchmarking cavity definitions with the CPCM implicit solvation model

ACS Spring 2022

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