Our recorded TA spectra (see Section At first glance, the experimental time constants appear to agree with the results based on set A where ultrafast intersystem crossing from the initially excited singlet states and subsequent internal conversion populate T 1 states of predominant MLCT character on a ∼ 200 fs time scale. The T 1 / 3 MLCT state is then stable on our ps simulation time. This is seeemingly in line with the TAS observation, that shows that the electronic ground state is repopulated with only a 500 ps time scale. However, the rapid disappearance of the MLCT signal in Ref. 34 suggests that the long-lived state cannot be of MLCT nature, and, thus has to be a MC state. This contradicts the results of the set A simulation.