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. 2014 Jul 2;118(29):5407–5418. doi: 10.1021/jp503222v

Figure 4.

Figure 4

Predicted structures for [MoO(mnt)2]2– and [MoO(mnt)2]. Spin states and energies for the species are provided in Table 1. Energies shown in the figure are relative to structure I and are the result of calculations at the B3LYP/6-311+G(d) level of theory.