Here, the value of the 3D-SDF at grid point R g and time t is the sum of 3D Gaussian functions for all N traj trajectories and all N a atoms of the chosen type in the system with coordinates R ia at time t. The variance of the Gaussian function σ is set to 0.5 Å, corresponding to the bin width chosen in previous work. The kerneldensity-estimated 3D-SDFs were evaluated on a grid of 40 points in each Cartesian direction and the same 0.5 Å spacing. The 3D-SDFs were symmetrized to the C 2v point group of [Fe(CN) 4 (bipy)] 2-to effectively quadruple the number of sampling points, leading to even better statistics and less noisy distributions. Additionally, we constructed TD-3D-SDFs from subsets of trajectories that exhibit either pure MLCT or MC wave function character to identify the solvent response to the evolving electronic wave function. Triplet Singlet