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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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VG spectra of the Pm–W2 complex (FWHM = 200 cm⁻¹). Ground state Hessians at the B3LYP level, excited state gradients at the B3LYP/FX (a), B3LYP/FQ (b), and B3LYP (c) levels; The 6‐31+G* basis set has been used in every case. [Color figure can be viewed in the online issue, which is available at wileyonlinelibrary.com.]