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A simple model for halogen bonds
preprintsubmitted 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.