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. 2016 Nov 2;7:13338. doi: 10.1038/ncomms13338

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Copyright © 2016, The Author(s)

This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

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Shown are the calculated displacement energies (BE_DMMP–BE_PhCN) for displacement of benzonitrile (PhCN) by dimethyl methylphosphonate (DMMP) using (a) the formal charge approach, and (b) the reduced charge approach. Displacement is predicted to occur when the displacement energy is stronger (more negative) than −0.20 eV. Blue bars represent agreement between theoretical predictions and experimental observations, whereas magenta bars show disagreement. Ag⁰ and Na⁰ are not predicted to exhibit homeotropic anchoring (in agreement with experiments), so no colour bar is shown for those entries.