Primary Research Data for "Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis"

Primary Research Data for the publication: Journal of Chemical Theory and Computation DOI: 10.1021/acs.jctc.3c00907 This repository contains the primary research data underlying the figures, tables, and analyses reported in the publication. The data were originally disseminated as Supporting Information and are duplicated here in a dedicated data repository to ensure long-term preservation and compliance with funding agency data policies. *.xyz files are cartesian coordinate files (https://en.wikipedia.org/wiki/XYZ_file_format) and can be opened as text file or with software such as Avogadro or ChemView (https://chemview.svatunek-lab.com/).EDA energies are reported in kcal/mol.