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. Author manuscript; available in PMC: 2021 Nov 16.
Published in final edited form as: Inorg Chem. 2020 Oct 30;59(22):16341–16360. doi: 10.1021/acs.inorgchem.0c02137

Figure 3:

Figure 3:

Optimized geometries of [Os(bpy)3]2+ and 1-nT (n=0–4) in a water environment at the PBE0/6–31+G(d,p)/SDD/ level of theory. The corresponding structures for the dmb series are in Figure S46.