Balancing the atomic waistline: Isodensity‐based scrf radii for main‐group elements and transition metals

Abstract Toward cracking the problem of understanding, characterizing, and predicting “solvent‐effect” while the world awaits an effective explicit solvent model, we introduce and justify herein a novel set of atomic radii to be used within the most commonly used continuum reaction field, the polarizable continuum model (PCM). The radial values emerge from a quantitative description of the elemental electronic density distribution and are shown …