For the point-charge embedded MBEs we used TIP3P point charges (q H = +0.417 and q O = -0.834) for the environment water molecules. For the Ca 2+ and F -, point charges were set to +2 and -1, respectively. For the hydroxide ion, we selected partial charges of q H = +0.183 and q O = -1.183 , and for the H 3 O + ion we chose q H = +0.524 and q O = -0.571 . For the frozen-density embedded MBEs we employed ADF's implementation of FDE with the PW91k nonadditive kinetic-energy functional and the PBE functional for the nonadditive xc contributions. In the case of the FDE-ft embedded MBEs, three freeze-and-thaw-cycles were performed using monomer subsystems, and the resulting relaxed monomer electron densities were then used to assemble the frozen density in the subsequent calculations of the monomer, dimer, etc. subsystems.