Finally, we use the contributions of different hydrogen-bonding patterns to estimate the effect of different equilibrium sampling on the computed spectra using the approach from Ref. 56. Fig. shows our original spectrum computed using 400 AIMD snapshots and several synthetic spectra obtained by rescaling the relative contributions of the structures with double donor (sum of contributions of the DDA and DDAA structures) and singledonor (sum of the contributions of the DA and DAA structures) motifs to match the results from other simulations (see Table in the SI). We see that the effect on the overall shape of the band, its maximum and width, are negligible, especially, when sampling is adequate (such as in the simulations using the IEs of the 5 waters). Hence, imperfections in the equilibrium water structures seem to be washed out by the averaging and are not expected to affect the computed value of the ∆IE.