Influence of Three-Body Effects on Halogen Bonding

Sharon A. Ochieng, Konrad Patkowski

We construct a new noncovalent benchmark dataset 3BXB that combines halogen-bonded bimolecular complexes from the SH250 dataset [Kriz and Rezac, Phys. Chem. Chem. Phys. 2022, 24, 1…