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. Author manuscript; available in PMC: 2020 Sep 25.
Published in final edited form as: J Am Chem Soc. 2019 Sep 10;141(38):15433–15440. doi: 10.1021/jacs.9b08185

Figure 15.

Figure 15.

Computed relative free energies for step 2 and for step 3 of the proposed catalytic cycle (Figure 11), calculated at (U)M06/6-311+G**,SMD(THF)//(U)B3LYP/6x-31G*) level of theory.