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. 2015 Jan 30;54(16):4796–4800. doi: 10.1002/anie.201411399

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© 2015 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.

© 2015 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/BS3 optimized geometries of ^4,61, ^4,62, and ^4,64 with bond lengths in Å. Δ is the average displacement of the metal from the porphyrin plane. Free energies are relative to the quartet spin state in kcal mol⁻¹ and include solvent, entropic, and thermal corrections to the energy.