Data set NCIA250

Diverse subset distilled from the Non-Covalent Interactions Atlas datasets

The data set contains 250 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, Phys. Chem. Chem. Phys., 2022, 24, 14780

Geometries

B3LYP-D3(BJ)/def2-QZVP minima, except R739 group

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):

• HB375
• HB300SPX
• D1200
• R739
• SH250