Figure 4.

Total DFTB energies of all isomers of ${\mathrm{C}}_{68}$ (upper panels) and ${\mathrm{C}}_{70}$ (lower panels) plotted as a function of their topological invariants, i.e., the Kekulé count $\mathcal{K}$ (left panels) and Clar count $\mathcal{C}$ (right panels). The information about the Clar number $Cl$ is conveyed via the symbol code explained in the legend. The plots show weak anti-correlation between E and $\mathcal{K}$ and no correlation between E and $\mathcal{C}$. Similar tendencies are observed also for smaller fullerenes C₅₂–C₆₆. For details, see the Supplementary Materials.