Data set GMTKN_ISOL22

isomerization energies of large organic molecules

The data set contains 22 items.

References

  1. Huenerbein, R.; Schirmer, B.; Moellmann, J.; Grimme, S. Phys. Chem. Chem. Phys. 2010, 12, 6940-6948.

Reference energies

SCS-MP3/CBS

Alternative reference data

The data set contains following sets of alternative reference values: