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. Author manuscript; available in PMC: 2018 Feb 12.
Published in final edited form as: Angew Chem Int Ed Engl. 2017 Dec 8;57(1):162–166. doi: 10.1002/anie.201708977

Figure 6.

Figure 6

Putative mechanism for the reaction of the mononuclear site with methane. Reaction energies in kJ mol−1 are shown at the top whereas the lower part shows structures of the various states, with key distances indicated in Å. All states were studied both in the singlet and triplet states, indicated by superscript 1 and 3, respectively.