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. Author manuscript; available in PMC: 2015 Apr 9.
Published in final edited form as: Chem Rev. 2014 Mar 3;114(7):3659–3853. doi: 10.1021/cr400327t

Table 3.

Calculated Mulliken Spin Densities for Cu(II) in [CuCl4]2− D4h complex113

Method TZV*/6-31G* ECP(SDD)
HF 0.83 0.85
MP2 0.70 0.70
MP4 0.67 0.67
CCD 0.74 0.74
CISD 0.75 0.74
QCISD 0.60 0.58