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In this study, density functional theory (DFT) with the aid of B3LYP/6‐311G(d,p) calculations was used to investigate thermochemical and energetic properties for a set of NO2‐rich multifunctionalized C60 derivatives with 2‐nitrophenyl, 4‐nitrophenyl, 2,4‐dinitrophenyl, and up to six 2,4,6‐trinitrophenyl substituents for the first time. The molecular surface properties derived from electrostatic potential...