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UV-vis spectra at the Soret region calculated by the TD-DFT functional with the B3LYP/cc-pVDZ computational level at the most stable spin state for (A) non-protonated Fe(III)-PO (─), Fe(II)-PO (─), PO-I (─), and PO-II (─); (B) corresponding aquo complexes; and (C) protonated species.
