S30L Benchmark Set

Host-guest association energy benchmark set of 30 noncovalent complexes (neutral and charged, up to 200 atoms), evaluated against empirical ("experimental") gas-phase association energies.

Dataset Information

• Systems: 30 association energies, ΔE = E(AB) - E(A) - E(B) (A = host, B = guest, AB = complex), i.e. 90 single-point systems.
• Reference Level: Empirical gas-phase association energies ΔE_emp in kcal/mol, obtained by back-correcting the experimental free energies of association with computed thermostatistical (HF-3c, modified RRHO) and solvation (COSMO-RS) contributions. These are the S30L (without counterions) values; the S30L-CI variants (complexes 23-26 and 29-30 with counterions) are not part of this set.
• Charges: Complexes 1-22 are neutral. .CHRG files are present for the charged complexes, in the folder of the charged species and of the complex: 23 (+1, guest), 24 (+2, guest), 25 and 26 (+4, host), 27 and 28 (+1, guest), 29 and 30 (-1, guest).
• Source: Sure, R.; Grimme, S., J. Chem. Theory Comput., 2015, 11, 3785–3801 (DOI: 10.1021/acs.jctc.5b00296). The paper/ folder contains the article, its correction and the supporting information (including the original coordinates).
• Geometries: Located inside the S30L/ folder as S30L/<n>/{A,B,AB}/. Each system has mol.xyz (Angstrom) and geom.xyz (identical copy) plus the original Turbomole coord file (atomic units). In the complex, host atoms come first and guest atoms second, in the same order as in A and B. The complexes are numbered according to s30l.png.
• Evaluation: The .res file contains the reference energies in kcal/mol. Use the tmer2++ script to evaluate calculated energies against these references.

Utils

The .list file is created via find S30L -mindepth 2 -maxdepth 2 -type d | sort -V > .list (one line per system, S30L/<n>/{A,B,AB}).