However, as the MLCT potentials are typically thought to be parallel with respect to the one of the ground state, see Figure ; this was indeed the case in our QD simulations utilising Fe-N/Fe-C stretching modes only, with negligible nuclear motion in the MLCT states. This is the reason why the 3 MC states were only found to be populated on longer (∼ps) timescales, as the 3 MLCT-3 MC energy gap near the ground state equilibrium geometry is sig- nificantly larger (∼hundreds of meV) than the coupling between the states.