any dispersion correction treatments yield only a configuration with a water molecule in pose B, and no pose A minimum. This qualitative difference between the B3LYP and B3LYP-D3(BJ) solvation structure was examined by further RI-MP2 geometry optimizations, which obtained poses A and B of H 2 O, a finding which is in agreement with the B3LYP-D3(BJ) results (See SI section S6.3.5 for structures). This demonstrates that a D3(BJ) correction to the B3LYP functional is needed to correctly obtain minima of the studied noncovalently bound systems.