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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.
Literature citation:
R. S. Paton and J. M. Goodman J. Chem. Inf. Model. 2009, 49, 944-955.
DOI: 10.1021/ci900009f
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