Figure 3

(Top panel) HOMO–LUMO gap energy (Eg) of C59X in the complex configuration (C59X + CBZ) in vacuum and water (PCM) and (lowest panel) percentual change of Eg (ΔEg) with respect to its value prior to the CBZ adsorption. These calculations were performed at the M06L/6-31G(d)//wB97XD/6-31G(d) level of theory.