CHAL336 Benchmark Set

Benchmark set of non-covalent chalcogen bonding interaction energies.

References

The reference values correspond to the values from the original publication of Mehta, Fellowes, White, Goerigk (2021) and are obtained with the W1-F12 method or one of two DLPNO-CCSD(T)-based composite strategies (dubbed C and E in the paper), chosen per-system according to the procedure described therein.

The detailed procedure is described in J. Chem. Theory Comput., 2021, 17, 2783-2806 (DOI). The geometries were taken from the original publication of CHAL336.

Dataset Information

• Systems: 336 chalcogen-bonded complexation reactions across 1008 dimer/monomer-A/monomer-B geometries, split into four subsets:
  • CHAL-CHAL-* (99 reactions): chalcogen···chalcogen interactions.
  • CHAL-N-* (91 reactions): chalcogen···nitrogen interactions.
  • CHAL-pi-* (27 reactions): chalcogen···π interactions.
  • CHAL-X-* (119 reactions): chalcogen···halide interactions (charged systems).
• Reference Level: W1-F12 (for smaller systems) and DLPNO-CCSD(T)-based composite reference complexation energies in kcal/mol.
• Geometries: Located inside the CHAL336/ folder, structured as standard mol.xyz files. Charges are specified in .CHRG files.
• Evaluation: The .res file contains reference complexation energies in kcal/mol. Use the tmer2++ script to evaluate calculated energies against these references.

Utils

The .list file is created via find CHAL336 -maxdepth 1 -mindepth 1 -type d | sort > .list.