,HOMO energy / eV,LUMO energy / eV,solvation energy (MeCN) (reduced) / eV,solvation energy (MeCN) (oxidized) / eV,solvation energy (MeCN) / eV,Gibbs free energy (reduced) / Hartree,Gibbs free energy (oxidized) / Hartree,Gibbs free energy / Hartree,singlepoint energy (reduced) / Hartree,singlepoint energy at reduced stationary point / Hartree,singlepoint energy (reduced) at reduced stationary point / Hartree,singlepoint energy / Hartree,harmonic frequencies (reduced) / cm^-1,harmonic frequencies / cm^-1,reorganization energy / eV,reorganization energy (cation) / eV,reorganization energy (reduced cation) / eV,electron affinity / eV,ionization potential / eV,oxidation potential / V,reduction potential / V,electrochemical window / V,sum of harmonic frequencies (cation) / cm^-1,sum of harmonic frequencies (reduced cation) / cm^-1,huang rhys factor,huang rhys factor (reduced) 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