Primary Research Data for "Directionality of Halogen-Bonds: Insights from 2D Energy Decomposition Analysis"
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Primary Research Data for the publication: Chemistry - An Asian Journal DOI: 10.1002/asia.202301106 This repository contains the primary research data underlying the figures and analyses reported in the publication. Atom 1 corresponds to the outer halogen, 2 to the inner halogen atom that forms the bond, 3 to the nitrogen. Energies are in kcal/mol. Values were calculated using ωB97X−D4/TZ2P in ADF.
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2026-02-12
