Third, the SMD continuum solvation model (employed for the free borate clusters) has not been optimized for large polarizable ... borate clusters or carboranes.25 The same trend applies for the B12H122− cluster, whose association constant with γ-CD is even ... not only borate clusters but also others such as polyoxometalates12-16 or octahedral metal clusters,13, 17 to hydrophobic ... in which the partially negative H atoms of the borate clusters interact with the partially positive H3 and H5 hydrogens of γ-CD ...