Data set NCIA_Rep739x5

CCSD(T)/CBS interaction energies for repulsive contacts in extended chemical space

The data set contains 3695 items plottable as 739 curves.

Downloads

Here you can download the data set definition file (in YAML format), an archive of the geometries and a dictionary file assigning the system names to the geometry file.

References

  1. Kriz, Novacek and Rezac, Chemrxiv preprint, 2020

Geometries

Non-equilibrium geometries constructed from fozen monomers

Reference energies

Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core:
HF/aug-cc-pV5Z
dMP2/aug-cc-pVQZ -> aug-cc-pV5Z
dCCSD(T)/heavy-aug-cc-PVTZ

Groups

The data set is divided into following groups (by the type of the interaction):

Alternative reference data

The data set contains following sets of alternative reference values: