E Cn is the total energy of fullerene C n with n carbon atoms, whereas E C is the energy of an isolated carbon atom at triplet state. The binding energy distribution indicates a trend of decreasing binding energies as the fullerene cage size increases, as depicted in Figure (a). Within the dataset, the renowned C 60 -Ih buckminsterfullerene (C 60 -#1), which possesses icosahedral symmetry and is the sole isomer conforming to the IPR, exhibits the lowest E b of -6.96 eV/atom, comparable to the experimental value of -7.04 eV/atom. Conversely, the C 20 -#1 fullerene, comprised solely of 12 pentagons devoid of hexagons, exhibits the highest E b of -6.12 eV/atom. The statistical analysis of the E b values is detailed in Table , together with the molecular geometries of fullerene isomers shown in Figure .