Theoretical investigation of C60 fullerene functionalization with tetrazine

► C60 reaction with tetrazine-derivatives gave a functionalized-C60 via cycloaddition. ► Reaction energies for molecules with different functionals are −1.26 to −2.17 eV. ► Relative magnitude order of reaction energies is -NO2 > -CN > -H > -CH3 > -NH2 > -Ph.