Figure 1

Frontier orbital energies and HOMO–LUMO orbital energy gap of the doped fullerenes as determined at the M06/6-31G(d)//ωB97XD/6-31G(d) level of theory in vacuum and water (PCM).
Frontier orbital energies and HOMO–LUMO orbital energy gap of the doped fullerenes as determined at the M06/6-31G(d)//ωB97XD/6-31G(d) level of theory in vacuum and water (PCM).