Fig. 3: Free-energy profile of the Fe-catalyzed ODA reaction.
The key pathways to form product A in three spin states in solution by the SMD B3LYP-D3//B3LYP-D3 and SMD B3LYP-D3 (in parentheses) methods are given.
Fig. 3: Free-energy profile of the Fe-catalyzed ODA reaction. | Nature Communications
