Data set GMTKN55_TAUT15

Relative energies in tautomers

The data set contains 15 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

SCS-MP2/def2-QZVP (cos=1.1, css=2/3)

Reference energies

nonrelativistic W1-F12 reference
Extrapolation exponent for the CCSDF12CORR=3.38 for reactions containing H and 2nd row atoms only
Extrapolation exponent for the CCSDF12CORR=3.67 for reactions containing 3rd row atoms (thiol-thion here)