To assess the accuracy of the DFT calculated energies, we benchmarked the relative energies of ten C 60 isomers compared to C 60 -#1 with the relative energies from DLPNO-CCSD(T)/CBS* reference results adopted from Rebecca et al's work. The geometries of these ten isomers are shown in Figure . The DLPNO-CCSD(T)/CBS* relative energies are expected to have an error of ±0.5 kcal/mol which can be used for benchmark. The comparison reveals that the outcomes obtained using B3LYP-D3/6-311G* exhibit a consistent ranking of relative energies for the ten fullerene isomers with small deviations when benchmarked against the DLPNO-CCSD(T)/CBS* results (Table ).