S66 data sets downloads

In addition to including the S66-family data sets in the BEGDB database, we also offer direct download of the data sets.

Each of the archives contains:

• Geometries of the complexes
• Geometries of the monomers, using the coordinates from the complex
• Table with the reference CCSD(T)/CBS interaction energies

S66 set

S66.tgz, S66.zip

S66x8 set

S66x8.tgz, S66x8.zip

Paper download

The paper on the S66 and S66x8 data sets freely available for download:

S66.pdf