Supramolecular

LNCI16

Summary

Performance in predicting host-guest interaction energies for 16 large non-covalent complexes. These include proteins, DNA, and supramolecular assemblies ranging from 380 up to 1988 atoms with diverse interaction motives. 14 complexes are neutral, and two are charged with charges +1 (TYK2) and -2 (FXa).

Metrics

  1. Interaction energy error

For each complex, the interaction energy is calculated by taking the difference in energy between the host-guest complex and the sum of the individual host and guest energies. This is compared to the reference interaction energy, calculated in the same way.

Computational cost

Low: tests are likely to take minutes to run on CPU.

Data availability

Input structures:

  • J. Gorges, B. Bädorf, A. Hansen, and S. Grimme, ‘LNCI16 - Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes’, Synlett, vol. 34, no. 10, pp. 1135–1146, Jun. 2023, doi: 10.1055/s-0042-1753141.

  • Associated GitHub repository: https://github.com/grimme-lab/benchmark-LNCI16

Note

As described in the above repository, the originally released dataset contained some incorrect values. We have used the corrected values for this benchmark.

Reference data:

  • Same as input data

  • \({\omega}\text{B97X-3c}\) level of theory: a composite range-separated hybrid DFT method with a refitted D4 dispersion correction.

S30L

Summary

Performance in predicting supramolecular binding energies for the S30L set of 30 large host–guest complexes. Systems contain up to ~200 atoms and feature a wide range of interaction motifs, including hydrogen and halogen bonding, π–π stacking, CH–π contacts, nonpolar dispersion, and cation–dipolar interactions. Net charges span −1 to +4, where 8 of the 30 complexes are charged. These ΔE_emp values serve as the benchmark dataset for assessing quantum-chemical methods on large noncovalent complexes.

Metrics

  1. Total binding energy error

For each complex, the binding energy is calculated by taking the difference in energy between the host-guest complex and the sum of the individual host and guest energies. This is compared to the reference binding energy, calculated in the same way.

  1. Charged binding energy error

For each charged complex, the binding energy is calculated by taking the difference in energy between the host-guest complex and the sum of the individual host and guest energies. This is compared to the reference binding energy, calculated in the same way.

  1. Neutral binding energy error

For each neutral complex, the binding energy is calculated by taking the difference in energy between the host-guest complex and the sum of the individual host and guest energies. This is compared to the reference binding energy, calculated in the same way.

Computational cost

Low: tests are likely to take minutes to run on CPU.

Data availability

  • R. Sure and S. Grimme, ‘S30L - Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes’, J. Chem. Theory Comput., vol. 11, no. 8, pp. 3785–3801, Aug. 2015, doi: 10.1021/acs.jctc.5b00296.

  • Stuctures download found in SI

    • TPSS-D3/def2-TZVP geometries of all complexes as Cartesian coordinates.

Reference data:

  • The Supporting Information also provides the benchmark binding energies.

    • These are empirical gas-phase reference values (ΔE_emp), obtained by back-correcting the experimental association free energies with theoretical estimates of vibrational and solvation contributions.