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. 2014 Nov 14;21(3):1221–1236. doi: 10.1002/chem.201404918

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© 2014 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

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UB3LYP/BS2-optimized geometries of ^1,3TS₄ with bond lengths in angstroms and the imaginary frequency in wave numbers. Barriers (free energies in solvent) relative to a reactant complex of ³[(L₅²)Fe^IV(O)]+C₆H₆ are given in kcal mol⁻¹.