Data set GMTKN_WATER27

binding energies of water, H+(H2O)n and OH−(H2O)n clusters

The data set contains 27 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. Bryantsev, V. S.; Diallo, M. S.; van Duin, A. C. T.; Goddard III, W. A. J. Chem. Theory Comput. 2009, 5, 1016-1026.

Reference energies

CCSD(T)/CBS, MP2/CBS only for larger clusters


The default reference values for the larger clusters are only MP2/CBS what is not sufficient for benchmarking. More accurate reference data are available.

Alternative reference data

The data set contains following sets of alternative reference values: