. 2014 Apr 8;118(17):4527–4534. doi: 10.1021/jp500919a

Table 1. Excitation Energies of the Dianionic Chromophore (²Chro^2– → ²Chro^2–∗) Computed with Different Methods.

UHF reference converged to the solution close to the ROHF one using maximum overlap method;⁵⁹⟨ S²⟩ = 1.2.

Table 1. Excitation Energies of the Dianionic Chromophore (2Chro2– → 2Chro2–∗) Computed with Different Methods.