Data set NCIA_D1200

London dispersion in an extended chemical space

The data set contains 1200 items.

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. J. Rezac, ChemRxiv preprint, 2022

Geometries

B3LYP-D3, verified minimum

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 elements present in the system):

Alternative reference data

The data set contains following sets of alternative reference values: