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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

Figure 238.

Figure 238

DFT optimized ground state wavefunction (σu*) and low-lying excited state wavefunction (πu) of CuA modeled as [Cu2(SCH3)(imz)2]+ (B3LYP/TZVP(Cu,S)/6-31G*). (Reprinted with permission from Ref. 1335. Copyright 2003 American Chemical Society.)