Figure A3.

Pairwise O-O, O-H, and H-H radial distribution functions of liquid water at 300 K. The QM/MM RDFs are sampled from a single B3LYP water molecule in a box of 728 MM molecules. Three types of QM/MM simulations were made, one for each of the QM/MM LJ parameter sets: TIP3P, DF, and CF. The pure B3LYP data, simulated at 350 K, and for 32 water molecules was obtained from [36]. The higher temperature is known to lower the amplitude of the O-O peaks for both classical, pairwise force fields [54], and for DFT methodologies [55,56].