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Two DFT-predicted pairs of in-plane Fe modes contributing to the pair of experimental features at 294 and 408 cm−1 in [Fe(TPP)(2-MeHIm)]. Arrows represent the mass-weighted displacements of the individual atoms. For ease of visualization each arrow is 100 (mj/mFe)1/2 times longer than the zero-point vibration amplitude of atom j. Color scheme: cyan = iron, green = carbon, blue = nitrogen. In this and other figures, hydrogens are omitted for clarity.
