Fig. displays the isosurface plots and energies of frontier molecular orbitals (FMOs), including HOMO and LUMO based on open-shell electronic structures (i.e., the α,β spin-orbital functions). As observed, α,β frontier molecular orbitals are located on the corrole core (average value of 93 %), the R substituents at the 5,15-positions contribute more substantially than the 10-position for C1 and C7 systems. The α-orbitals present a higher HOMO-LUMO gap than the β-orbitals, where the former are 2.2 -2.7 eV, and the latter is 1.2 -1.7 eV (α-ΔHL> β-ΔHL, respectively); in both cases, the α,β-ΔHL overcome the 0.8 eV of graphene nanosheet due to the closed-shell nature of this platform (Fig. ). The global ΔHL values are about 1.9-2.1 eV, matching the result with the optical bandgap reported by Agresti et al. . The same tendency of ΔHL has been observed in other DFT calculations of copper corroles substituted in meso-positions .