The Fe-substituted tris(phenyl) corroles, denoted as Fe[TPC]X (where X = Cl, Ph), Mntris(p-CF 3 -phenyl) corroles, Mn[TpCF 3 PC]X (X = Cl, Ph, py), Co-tris(phenyl) corroles, Co[TPC]X (X = PPh 3 , (py) 2 ) are illustrated in Figure and that of Co-tetrakis(phenyl) porphyrin, Co[TPP]Cl(py) is shown in Figure . The K pre-edge XANES spectra calculated for these substituted metallocorroles of Fe, Mn, and Co employing TDDFT at the PBE0/ZORA/ZORA-DEF2-TZVP/AUTOAUX level are shown in Figure . The spectra from the calculations (Figure ) correlate well with experimental data (Figure ). Further, we removed the phenyl groups on the corrole ligands from all the complexes to simplify the models for further calculations (Figure ). Initial comparisons between the spectra of the original and simplified models were conducted to evaluate the impact of phenyl substitutions. The spectral comparisons, shown in Figure , demonstrate good consistency, suggesting that phenyl substitutions minimally influence the pre-edge energy peaks and intensities. Therefore, these simplified models are suitable for further computational studies while reducing computational costs.