xnn.common.data.hub.noncovalent#

Builders for the S22 and S66 benchmark sets of noncovalent interactions.

  • s22: 22 dimers (hydrogen-bonded, dispersion-bound, mixed) of Jurecka, Sponer, Cerny & Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006);

  • s66: 66 dimers of Rezac, Riley & Hobza, J. Chem. Theory Comput. 7, 2427 (2011).

Each entry is one dimer at its reference geometry with fragment (0 for the first monomer, 1 for the second, per atom), label and the CCSD(T)/CBS interaction_energy (kcal/mol). reference="original" (default) gives the values of the original publications, "revised" the revised S22 values of Takatani et al., J. Chem. Phys. 132, 144104 (2010) (S66 has one set). The monomers of an interaction energy are the fragments of the dimer geometry.

Notes

  • Source: the database files of the Psi4 program (github.com/psi4/psi4, psi4/share/psi4/databases, commit 66507f4), which tabulate the published geometries and reference energies; read as text, nothing is executed.

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