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. Author manuscript; available in PMC: 2006 Jan 6.
Published in final edited form as: J Am Chem Soc. 1999 Mar 10;121(9):1986–1987. doi: 10.1021/ja983232v

Table 2.

B3LYP Energy Differences between M2+(H2O)5(H2O) and M2+(H2O)4(H2O)2 and the Most Stable M2+(H2O)6 Structurea

structure ΔE(elec. + ZPE)b (kcal/mol) ΔEtotalc (kcal/mol)
Mg2+(H2O)5(H2O)d 2.3 4.9
Mg2+(H2O)4(H2O)2 4.8 4.4
Ca2+(H2O)5(H2O)d 4.2 5.9
Ca2+(H2O)4(H2O)2 9.6 8.7
Sr2+(H2O)5(H2O)d 3.2
Sr2+(H2O)4(H2O)2 7.5
Ba2+(H2O)5(H2O)d 1.6
Ba2+(H2O)4(H2O)2 3.9
a

Previously reported values for Mg2+ and Ca2+ are also shown.

b

This work;

c

Values from Pavlov and co-workers (ref 8).

d

Values reported for structures in which the second shell water molecule is hydrogen-bonded to two inner-shell water molecules.