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. Author manuscript; available in PMC: 2017 Nov 28.
Published in final edited form as: J Phys Chem B. 2015 Dec 17;120(8):1894–1910. doi: 10.1021/acs.jpcb.5b09656

Table 2.

Selected geometrical properties of [Cu(I/II)(H2O)n]+/2+ optimized by various methods in the gas phasea

Methodb rCuO rCuO′ rCuO″ rCuO‴ ∠OCuO′
[Cu(II)(H2O)5]2+
B3LYP/aug-cc-pVTZ 1.98 2.02 2.19
B97-1/aug-cc-pVTZ 1.98 2.02 2.20
B3LYP/Lanl2dz/6-31G(d) 1.99 2.04 2.16
BLYP/Lanl2dz/6-31G(d) 2.04 2.05 2.26
DFTB3 2.01 2.04 2.22
[Cu(II)(H2O)6]2+
B3LYP/aug-cc-pVTZ 2.02 2.31 – – 90.0/180.0
B97-1/aug-cc-pVTZ 2.02 2.31 – – 90.0/180.0
B3LYP/Lanl2dz/6-31G(d) 2.03 2.25 – – 90.0/180.0
BLYP/Lanl2dz/6-31G(d) 2.05 2.28 – – 90.0/180.0
DFTB3 2.03 2.34 – – 90.0/180.0
[Cu(I)(H2O)2]+
B3LYP/aug-cc-pVTZ 1.91 – – – 180.0
B97-1/aug-cc-pVTZ 1.92 – – – 180.0
B3LYP/Lanl2dz/6-31G(d) 1.92 – – – 180.0
BLYP/Lanl2dz/6-31G(d) 1.92 – – – 180.0
DFTB3 1.89 – – – 180.0
CCSD(T) 1.90 – – – 180.0
[Cu(I)(H2O)4]+c
B3LYP/aug-cc-pVTZ 2.04 2.11 2.20 2.23 135.2
B97-1/aug-cc-pVTZ 2.04 2.11 2.22 2.26 138.8
B3LYP/Lanl2dz/6-31G(d) 2.03 2.12 2.17 2.23 135.4
BLYP/Lanl2dz/6-31G(d) 2.01 2.05 2.31 2.31 153.1
DFTB3 1.92 1.91 2.43 2.51 173.5
a

Optimized at the respective levels; distances in Å, angles in degrees. Also see Fig. 4 for the labels of relevant distances and angles.

b

For results with additional basis sets, see Supporting Information.

c

Results included here are for the tetrahedron structure; for discussion of the alternative two-coordinated structure (see Fig. 4c), see Supporting Information.