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Potential energy profile of oxygen transfer to the thiolate group of the LN3S ligand starting from the [FeIII(LN3S)O2]+ complex. All energies are in kcal mol−1 relative to 1A. Out of parenthesis are ΔE+ZPE+Esolv values and in parenthesis are free energies. The latter include entropic and thermal corrections at 298 K.
