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Dynamical normal mode activity, calculated as the standard deviation expressed in eq 4, for the full-dimensional TSH simulations employing (a) LVC singlet–triplet–quintet and (b) on-the-fly singlet–triplet potentials (from ref (25)). In both cases, the description of electronic structure is based on DFT/TD-DFT (B3LYP*). Character of the three dominant modes of Fe–N stretching: antisymmetric for ν13 and ν14 and totally symmetric (breathing) for ν15.
