All component data for calculating density functional theory-based total and three-body interaction energies for a set of 20 three-body molecular complexes. 

Complexes are taken from a benchmark dataset (Ochieng S, Patkowski K, Physical Chemistry Chemical Physics (2023) 25(42) 28621-28637). Data is also presented showing the basis set convergence behaviour of the interaction energies. All calculations performed using Gaussian 16. Raw data for manuscript 'The role of exact exchange and empirical dispersion in density functional theory-based three-body non-covalent interactions'.