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:

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:



The S66 data set had been recalculated with higher accuracy, using triple-zeta basis set for the ΔCCSD(T) term.
This work was described in J. Chem. Theory Comput., 2011, 7 (11), 3466

The new benchmark interaction energies (for the geometries available above in the archive) can be downloaded here.