Before considering e - (aq) , we first verified our simulation setup by performing AIMD on pure liquid water at the BH&HLYP-D3/6-31+G* level. To our knowledge, the structure of water at the BH&HLYP level has not been previously published. Using the same protocol discussed above, but without a chloride ion, we generated a spherical nanodroplet of 2028 waters. We fixed the oxygen atom of one QM water molecule at the origin, and allowed the other 31 QM and 1996 MM water molecules to move freely. FlexiBLE was used to maintain QM/MM separation, and 110-ps of NVT dynamics was propagated.