Data set W4-17

High-level theoretical atomization energies

The data set contains 200 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. Karton, A.; Sylvetsky, N.; Martin, J. M. L. J. Comput. Chem. 2017, 38 (24), 2063-2075.

Reference energies



The default reference values are the zero-point exclusive, all-electron, relativistic, DBOC-inclusive FCI/CBS total atomization energies. Non-relativistic energies as well as energies including the ZPVE are available as alternative references.


The data set is divided into following groups (by multirefernce character):

Alternative reference data

The data set contains following sets of alternative reference values: