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. Author manuscript; available in PMC: 2017 Aug 21.
Published in final edited form as: Phys Chem Chem Phys. 2016 Apr 20;18(31):21162–21171. doi: 10.1039/c6cp00349d

Figure 5.

Figure 5

PW91-D3 and OLYP-D3 transitional energy plots vs. O1-O2 distances along the Fe3+-(O-OH)2−-Cu2+-Y237−-H376/H376+ → Fe4+=O2−···HO−-Cu2−-Y237•-H376/H376+ (Fig. 3A → Fig. 4B) pathway. Energies are relative to the corresponding geometry optimized Fe3+-(O-OH) 2−-Cu2+-Y237−-H376/H376+ state. 1) Blue circles: OLYP-D3 calculations with neutral His376. 2) Red squares: OLYP-D3 calculations with protonated His376+. 3) Green diamonds: PW91-D3 calculations with neutral His376. 4) Purple triangles: PW91-D3 calculations with protonated His376+. The calculated properties of the highest-energy structures are given in Table 3.