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. Author manuscript; available in PMC: 2014 Apr 5.
Published in final edited form as: J Comput Chem. 2012 Dec 5;34(9):739–749. doi: 10.1002/jcc.23190

Table 4.

Metal-ligand distances in B3LYP/6-311G(1d,1p) optimized geometries for tetra- and hexa-aqua Cu2+ and Zn2+ gas phase clusters.

[Cu(H2O)4]2+ (sq) 4 × 1.93Å
[Zn(H2O)4]2+ (te) 4 × 1.98Å
[Cu(H2O)6]2+ (oct) 4 × 2.03Å + 2 × 2.33Å
[Zn(H2O)6]2+ (oct) 4 × 2.10Å + 2 × 2.16Å