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. Author manuscript; available in PMC: 2022 Feb 15.
Published in final edited form as: Inorg Chem. 2021 Feb 3;60(4):2138–2148. doi: 10.1021/acs.inorgchem.0c02027

Figure 6.

Figure 6.

Left: Simulated UV-VIS absorption spectra for complex 2 (top) and complex 3 (bottom) from TD-PBE0-D3// PBE0-D3/BS1 Right: Experimental UV-Vis absorption spectra for complex 2 (top) and complex 3 (bottom) as a function of pH as previously reported.10