Fig. Average ∆3D-SDFs for a subset of trajectories with dominant 3 MLCT (a-c, 2657 trajectories) and 3 MC (d-f, 1353 trajectories) character at t = 5000 fs (differences relative to the ground-state equilibrium). The used subset of trajectories had a stable population in the respective states of at least 76% for the last 1000 fs. In all panels, the iso value was set to 0.5 times the average; positive deviations are colored with red and negative ones with blue, with oxygens in the darker and hydrogens in the lighter shade.