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. Author manuscript; available in PMC: 2011 Jan 1.
Published in final edited form as: J Chem Theory Comput. 2010 Jan 29;6(3):755–760. doi: 10.1021/ct900615b

Figure 5.

Figure 5

Pourbaix diagram for complex 1 in aqueous solutions, obtained (a) from free energy calculations of redox potentials at the DFT B3LYP/cc-pVTZ(−f) level of theory, and (b) experimental data (the circles) from Ref. [18].