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A simple model for halogen bonds

preprint
submitted on 10.06.2018, 21:16 and posted on 11.06.2018, 14:34 by Robert A. Shaw, Grant Hill
In this article we develop a simple statistical model for the prediction of halogen bond interaction energies at equilibrium geometries. The model is based on explicitly correlated coupled cluster results and produces root-mean-squared deviations of 0.14 and 0.28 kcal mol–1 over separate fitting and validation sets, respectively. We also show how the model can be used to highlight cases where induction or dispersion significantly affect the underlying nature of the interaction.

History

Email Address of Submitting Author

grant.hill@sheffield.ac.uk

Institution

University of Sheffield

Country

United Kingdom

ORCID For Submitting Author

0000-0002-6457-5837

Declaration of Conflict of Interest

no conflict of interest

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