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. 2018 Nov 29;23(12):3131. doi: 10.3390/molecules23123131

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© 2018 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Rigid water geometry after QM optimization in the gas phase at the B3LYP/QZ4P level of theory. All bonds are constrained during simulation and the bond angle is enforced by an extra bond between the hydrogens. The location of the off-site (M) particle and its offset are included in the figure. The COS particle is attached to the M-site.