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. 2018 Nov 14;7(11):902–913. doi: 10.1002/open.201800209

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© 2018 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.

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B3LYP, M062x and B97D PCM‐DMSO relative room temperature enthalpy (ΔH _rel) and Gibbs free energy (ΔG _rel) for five selected B3lYP/6‐31G(d,p) rotated rutin structures, showing reasonable agreement with experimental ¹H NMR profile, using two basis sets, 6‐31G(d,p) and 6–311+G(2d,p). All values in units of kcal mol⁻¹.