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The JSCH2005 database consists of 137 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). For ab initio optimized structures, complexes and monomers have been optimized with the force fields listed, whilst for experimental geometries only the positions of hydrogen atoms were optimized. Results are shown for 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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