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. 2019 Aug 7;6(8):190414. doi: 10.1098/rsos.190414

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© 2019 The Authors.

Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited.

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Figure 2. — Calculated NPA charges on phosphorus and oxime carbons in Novichok agents and those of other CWAs obtained at different calculation levels: B3LYP/6-311++G(d,p) denoted as B3LYP₁, B3LYP/6-311++G(2d,2p) denoted as B3LYP₂, and M06-2X/6-311++G(2d,2p) denoted as M06-2X₂. Electron density image mapped with the electrostatic potential surface.