Figure compares the O * • • • O RDFs obtained these simulations. RDFs are computed using structures from the post-equilibration part of the trajectories, sampled every 50 fs and binned using ∆r = 0.017 Å. RDFs obtained at T = 310 K and T = 370 K are qualitatively similar, with the main peak at r O * O = 2.8-2.9 Å as compared to r O * O = 2.7 Å in QM/MM simulations using the same functional. The feature at smaller values of r O * O that is is typically associated with the hemibond is absent from the periodic simulation at T = 370 K, consistent with previous simulations at the same temperature but using a smaller unit cell. At T = 310 K, however, one can just barely observe the appearance of a feature at r O * O = 2.2 Å. Even at the higher temperature, the RDF is not zero at r O * O = 2.2 Å although there is no distinct feature prior to the main hydrogen-bonding peak.