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. 2015 Sep 24;36(31):2271–2290. doi: 10.1002/jcc.24195

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© 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial‐NoDerivs 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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Shift vector (a.u.) for the Fm–W complex. Red, blue, and green bars refer to B3LYP/FX, B3LYP/FQ, and B3LYP computations, respectively; with 6‐31+G* basis set in every case. Mode 2: water ip torsion, 439 cm⁻¹. Mode 4: water oop torsion, 774 cm⁻¹. Mode 10: water bending, 1682 cm⁻¹. [Color figure can be viewed in the online issue, which is available at wileyonlinelibrary.com.]