Vertical excitation energies were calculated along the generated QM/MM MD and AIMD trajectories using full linear-response TDDFT as implemented in the Ter-aChem code. The trajectories were sampled every 2 fs, yielding 12,000 snapshots per trajectory for each of the 24 ps MD trajectories generated for CV in methanol and toluene respectively, 18,000 snapshots per MD trajectory generated for CV in the presence of a counterion in the two solvents, and 4,000 snapshots per each MD trajectory of CV and CV with the Cl -in vacuum. In all solvated calculations, only CV was treated at the QM level and the solvent environment and the counterion were included in the calculation as classical fixed point charges taken directly from the AMBER force fields. For the vacuum trajectory including the chloride ion, CV was treated at the QM level and the counterion was included as a classical point charge when computing vertical excitation energies.