Data set NCIA_D442x10

London dispersion in an extended chemical space, 10-point dissociation curves

The data set contains 4420 items plottable as 442 curves.


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.


  1. J. Rezac, ChemRxiv preprint, 2022


B3LYP-D3(BJ)/def2-QZVP minimum + scaling of closest contact distance along interaction coordinate

Reference energies

First point and equlibrium geometry - composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core:
dMP2/aug-cc-pVQZ -> aug-cc-pV5Z
Other points: same scheme with HF/aug-cc-pVQZ + dMP2/aug-cc-pVTZ -> aug-cc-pVQZ + dCCSD(T)/aug-cc-PVDZ,
rescaled to the higher level


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: