Data set GMTKN55_BUT14DIOL

Relative energies in butane-1,4-diol conformers

The data set contains 64 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. S. Kozuch, S. M. Bachrach, J. M. Martin, J. Phys. Chem. A, 2014, 118, 293-303.

Geometries

Taken from Jan Martin paper: J. Phys. Chem. A 2014, 118, 293

Reference energies

W1-F12