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. 2015 Aug 11;11(9):4205–4219. doi: 10.1021/acs.jctc.5b00600

Figure 1.

Figure 1

Significant structual changes between analogue structures of Cu(I) and Cu(II) species. Bond angles are shown for B3LYP/aug-cc-pVTZ, (PBE/6-31+G(d,p)), and [DFTB3].