Data set GMTKN55_NBPRC

Oligomerisations and H2 fragmentations of NH3/BH3 systems, H2 activation reactions with PH3/BH3 systems

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

Reference energies

Mix of W2-F12, W1-F12 and CCSD(T)/CBS