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Isosurface plots of the unpaired spin density in the ground state (A–C) and vertically excited (A′–C′) RPPn+•, calculated at the B1LYP-40/6-31G(d)+PCM(dichloromethane) level of theory. Regions with excess beta and alpha spin density are colored blue and red colors, respectively. (D) Bar charts of condensed per-unit positive charge Δq+ in the ground state (dark green) and vertically excited (light green) RPPn+• calculated with natural population analysis.
