The S22 database consists of 22 molecular complexes for which H-bonding and dispersion interactions are important. Reference geometries and energies are taken from Hobza and co-workers (Phys. Chem. Chem. Phys. 2006, 8, 1985-1993). Complexes and monomers have been optimized with the force fields listed using infinite non-bonded cutoffs.
R. S. Paton and J. M. Goodman J. Chem. Inf. Model. 2009, 49, 944-955.