Data set GMTKN55_CARBHB12

Hydrogen-bonded complexes between carbene analogues and H2O, NH3, or HCl

The data set contains 12 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. Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.

Geometries

PBEh-3c, in some cases only partial optimization

Reference energies

W2-F12 w/o CP correction and geometry relaxation