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Overlay of experimental and TDDFT calculated spectra of 2 showing acceptor molecular orbitals for pre-edge transitions. Orbitals are plotted at an isovalue of 0.03 au. TDDFT calculations were initiated from B3LYP single point calculations employing the CP(PPP) basis set on Fe and ZORA-def2-TZVP(-f) basis set on all other atoms.
