Data set GMTKN55_W4-11

Total atomisation energies

The data set contains 140 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. A. Karton, S. Daon, J. M. L. Martin and B. Ruscic, Chem. Phys. Lett., 2011, 510, 165-178

Reference energies

W4, xero-point exclusive, nonrelativistic, clamped-nuclei