The calculated pre-edge IWAE peaks for all cases are listed in Table . While the absolute peak energy values are not particularly informative, the relative energies of the computed pre-edge peaks across different complexes offer a practical way in evaluating the accuracy of the XANES simulations. Thus, we plotted the relative energy differences between the computed pre-edge energies for the three metallocorroles in Figure and compared them with the experimental relative energy differences. The energy difference between the computed pre-edge energies for Fe[Cor]Cl and Fe[Cor]Ph from RASSCF is 1.25 eV, which is larger than the experimentally observed difference of 0.6 eV (Figure ).