Figure 11.

Comparison of the experimental (blue line) and the simulated spectra of [H${}_2$GAFe]${}^{+}$ (full line) and [H${}_2$GAFe] (dashed line). DFT functionals were used in combination with LANL2DZ and 6-311+G(d,p) basis sets for Fe and the remaining atoms, respectively, as well as with the CPCM solvation model. The orbitals involved in the transition responsible for the broadest band at high wavelengths are depicted (HOMO, SOMO, and LUMO denote the highest-, singly, and lowest-(un)occupied molecular orbitals, respectively). In addition, the excitation energy and wavelength (experimental and calculated) of this transition are provided.