Data set S12L

Interaction energies in large noncovalent complexes derived from experiment

The data set contains 12 items.


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. Grimme, S. Chem. Eur. J. 2012, 18, 9955–9964.

Reference energies

Interaction energies derived from experimental binding free energies in solution


The original reference energies derived from experiment are not very reliable, we advise using some alternative reference data


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: