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. 2018 Oct 30;6:513. doi: 10.3389/fchem.2018.00513

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Copyright © 2018 Timmins, Fowler, Warwicker, Straganz and de Visser.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Energy diagram (in kcal mol⁻¹) for the pathways leading to halogenation or hydroxylation products from the iron(III)-hydroxo(chloro) intermediate (⁵I_HA) as calculated with QM/MM in Turbomole:Charmm. Energies (in kcal mol⁻¹) obtained with QM/MM at UB3LYP/BS2//UB3LYP/BS1:Charmm and are the result of a full geometry optimization of the local minima and transition states. Energies are taken relative to the value of the radical intermediate state.