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. 2015 Jun 22;54(13):6439–6461. doi: 10.1021/acs.inorgchem.5b00751

Figure 8.

Figure 8

Linear transit computation performed along ϕ in the oxidized state. Energies (kcal mol–1) are obtained using the DFT/COSMO (black) and DFT/SCRF (red) methods.