Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs Dispersion.
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DOI: 10.1021/acs.jctc.7b01078
Abstract: We present a new analysis of exchange and dispersion effects for calculating halogen-bonding interactions in a wide variety of complex dimers (69 total) within the XB18 and XB51 benchmark sets. Contrary to previous work on… read more here.
Keywords: exchange dispersion; bonding interactions; exchange; halogen bonding ... See more keywords