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GMTKN30

GMTKN30 - A database for general main group thermochemistry, kinetics, and non-covalent interactions

 

This web site is an overview of the GMTKN30 database, recently presented by
L. Goerigk and S. Grimme in J. Chem. Theory Comput. 2011, 7, 291-309.
It is an extension of GMTKN24 (L. Goerigk and S. Grimme in J. Chem. Theory Comput. 2010, 6, 107-126.) Three subsets were modified, six new sets were added.
Below, a list with links to all 30 subsets is shown. For each subset, the relevant reference values are given.
Furthermore, all necessary geometries (in TURBOMOLE format) are available for download (as zip files).
All results for all density functionals and wave function based methods tested so far are also given. This also includes the results published by L. Goerigk and S. Grimme in Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
This web site was last updated on 03/09/2011.

Subsets

Weighted total mean absolute deviations

A list of weighted total mean absolute deviations (WTMADs) for a variety of density functionals can be found here.

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