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. 2017 Sep 8;121(40):22295–22302. doi: 10.1021/acs.jpcc.7b08714

Figure 2.

Figure 2

Five most relevant MOs of the doublet state of the [Cu3(μ-O)3]2+ cluster, as calculated from the RASSCF(19,21) level of theory. A description and their corresponding occupation numbers are given below each MO. The atom labels are as on Figure 1c.