Finally, we discuss two general aspects of our simulations. First, it is important to emphasize that the dynamics occur on full-dimensional potentials; thus our assessment of the description of excited states by DFT/TD-DFT reflects exploration of the full nuclear configurational space. However projection onto a single mode often turns to be useful, provided that the selected mode is well chosen. This was the case for the principal breathing mode of [Fe(bmip) 2 ] 2+ and [Fe(terpy) 2 ] 2+ , which we used to construct one-dimensional potential energy surfaces that were found to be valuable for the interpretation of the differences seen in the dynamics. Second, we recall that all dynamics simulations were carried out on LVC potentials, thus our assessment is strictly valid only within the LVC approximation. However, the photophysics of [Fe(bmip) 2 ] 2+ and [Fe(terpy) 2 ] 2+ does not involve any large amplitude nuclear motion and the decisive amount dynamics are expected to occur at geometries only slightly distorted from the equilibrium one, for which the LVC model works rather well; therefore, utilization of the LVC model is reasonable without causing any significant bias in the obtained results.