Data set W4-17

High-level theoretical atomization energies

The data set contains 200 items.

Downloads

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.

References

1. Karton, A.; Sylvetsky, N.; Martin, J. M. L. J. Comput. Chem. 2017, 38 (24), 2063-2075.

Reference energies

W4

Notes

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.

Groups

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

• non-MR
• MR

Alternative reference data

The data set contains following sets of alternative reference values:

• Enonrel
• Erel+ZPVE