S66-BSIE

This dataset contains the energies and geometries of the original S66x8 dataset and a S66x100 extension of that dataset. Instead of eight geometries for each of the complexes at different separation lengths, the S66x100 has one hundred geometries. In terms of the equilibrium distance (r_e), the S66x100 dataset has geometries of equidistant spacing of 0.025r_e from 0.7r_e to 3.0r_e, with additional geometries at 3.25r_e, 3.5r_e, 4.0r_e, 5.0r_e, 10.0r_e, 50.0r_e, and 100.0r_e.

All energies are computed using the Psi4 computational chemistry package at either the RHF or B3LYP level of theory. The basis sets used are STO-3G, cc-pVDZ, cc-pVTZ, cc-pVQZ and cc-pV5Z.

To access the data, unpack the tarballs S66x8.tar and S66x100.tar. The Psi4 output files are found in separate tarballs.

Original S66x8 dataset:

Goerigk, Lars, Holger Kruse, and Stefan Grimme. "Benchmarking density functional methods against the S66 and S66x8 datasets for non‐covalent interactions." ChemPhysChem 12.17 (2011): 3421-3433.