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TDDFT calculated UV-CD spectrum of Δ-fac-MBI-Fe(II) complex (shown in the diagram), BPV86/TZVP+Lan2DZ(Fe)//BPV86/TZVP+Lan2DZ(Fe) level, compared with experimental CD spectrum for (S-S-S)-MBI-Fe(II) complex. Calculated spectrum is a sum of Gaussians with 0.22 eV exponential-half width, and is blue-shifted by 25 nm.
