The MD simulations were set up as follows. First, we optimized the structure of a single water molecule with ωB97M-V/aug-cc-pVTZ. We then used this structure to create a cubic water box 22 Å×22 Å×22 Å to serve as the starting structure for MD simulations. The simulation box consisted of 392 water molecules, giving rise to density of 997 kg/m 3 . The system was then equilibrated using the NVT ensemble at 300 K for 2 ns (the time step for the thermostat was 100 fs). Following the equilibration, we ran a 3 ns production trajectory (with time step of 2 fs) from which snapshots for the spectra calculations were collected.