To improve the comparison between the simulated and experimental spectral shape and FWHM, it is necessary to include the missing vibronic contributions. Previ- The implicit solvent FTFC simulated absorption and fluorescence spectral lineshapes, see Figure , do not show the smooth spectral lineshapes of the experiment, with FWHM values that are under and over-estimated at 0.114 and 0.289 eV, respectively; both of these values include the second main vibronic peak. The calculated Stokes shift using the corresponding maxima is 0.013 eV, which is severely underestimated due to the small distance between the 0-0 peaks that dominate the lineshape maxima. Thus, we find that both the ensemble and implicit solvent FTFC methods fail to describe the experimental absorption and emission spectra of NR in DMSO adequately.