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Normalized Mo L3-edge XAS data for compounds 1–7 (left) and the corresponding TDDFT-calculated spectra (right). Note that since the structure of isolated cofactor 7 is not confidently known, the FeMo cofactor was calculated in the MoFe protein environment instead (225 atom cluster), i.e. 8, with charge [MoFe7S9C].[1]
