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Predicted KED over Fe, carbonyl C and O, and imidazole atoms (which includes all the 12 atoms on the 1-MeIm group) for [Fe(TPP)(1-MeIm)(CO)]. The heights of the individual bars equal the fraction of the kinetic energy associated with each atom or group. The lower panel shows the sum of the mode composition factors for Fe, C, and O, and gives the fraction of mode energy localized on the FeCO fragment. Green bars indicate Fe-Im modes, and red bars FeCO modes.
