All theoretical spectra show good agreement with the experimental one, with the first feature around 2.0 eV being better reproduced by LC-BLYP with a smaller constant portion of the exact exchange (smaller α). Upon increasing α, all three band maxima are shifted to higher energies, a behavior that has been observed previously. In general, the higher the exact exchange is, the more absorption bands of both local and charge-transfer nature are shifted towards higher energies. MC states may exhibit an opposite behavior, see below, but usually they possess notably smaller oscillator strengths. The B3LYP and LC-BLYP (0.20; 0.08) functional with the same portion of global exact exchange give very similar spectra. Note, however, that the position and assignment of the individual transitions are not the same. As the experimental spectrum of [Fe(cpmp) 2 ] 2+ has rather broad bands without any fine structure, it leaves some ambiguity in identifying the best computational scheme for [Fe(cpmp) 2 ] 2+ .