We evaluated the structural properties of the metal environment by computing the radial distribution functions (RDFs) between the metal ions and the coordinating solvent atom. For [Mg(H 2 O) 6 ] 2+ , the computed Mg-O RDF from 500 ps MD simulations (Fig. ) shows a first peak at 2.08 Å, in agreement with the 2.10 Å reported from X-ray diffraction and neutron scattering experiments. Integration of this curve results in a coordination number of 6, confirming the octahedral arrangement of this complex. A second, less well-defined peak is evident around r = 4.15 Å, corresponding to the second solvation shell. Integration of this peak results in a coordination number of 12, in agreement with experiments 7 and reported ab initio computations. In line with the known lifetime of the first solvation shell, the octahedral complex remained stable during the simulation time and no ligand exchange with the bulk solvent was observed. As expected from the ligand field theory, Pd 2+ forms a square planar complex with 4