An ab initio study of beryllium(II) hydration

Some calculations on the geometry, energy, and vibrational frequencies of tetraaquaberyllium(II) ([4 + 0]) at the HF, MP2, and B3-LYP levels of calculation, in conjunction with the correlation-consistent basis sets, are presented. Incorporation of either 4 or 8 explicit second-shell water molecules (as [4 + 4] and [4 + 8]) is shown to improve agreement with experiment.