To understand the effect of the condensed phase environment on the computed spectra, we also generated pure ab-initio MD (AIMD) trajectories of CV with and without the Cl -counterion in vacuum using TeraChem. Both trajectories were carried out at 300 K using a Langevin thermostat and were 10 ps in length, with the first 2 ps being discarded for equilibration. For CV with the Cl - counterion, the initial structure was taken from the optimized geometry in vacuum, and both Cl -and CV were treated fully quantum mechanically during the dynamics.