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This work elucidates the reactivity of water molecules toward the tridentate nitrogen-containing iron complex in the water oxidation process. Here, we consider the FeV-bisoxo complex [FeV(Me3tacn)(OH2)(═O)2]+ to be responsible for the oxygen-oxygen bond formation. This O-O bond formation happens through the addition of water as a nucleophile. The transition state was determined by the synchronous transit-guided quasi-Newton method using reactants and products and verified by intrinsic reaction coordinates (IRCs). From the IRC calculati
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