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GMTKN55

GMTKN55 - A database for general main group thermochemistry, kinetics, and non-covalent interactions

This web site is an overview of the GMTKN55 database, recently presented by
L. Goerigk, A. Hansen. C. A. Bauer, S. Ehrlich, A. Najibi and S. Grimme in Phys. Chem. Chem. Phys., 2017, DOI 10.1039/C7CP04913G.
It is an extension of GMTKN30 (L. Goerigk and S. Grimme in J. Chem. Theory Comput. 2011, 7, 291-309.) Below, a list with links to all 55 subsets is shown. For each subset, the relevant reference values are given.
Furthermore, all necessary geometries (in TURBOMOLE format) are available for download (as tar file). This web site was last updated on 10/26/2017.

Results sorted by functionals

Subsets

basic properties and reaction energies for small systems

reaction energies for large systems and isomerisation reactions

reaction barrier heights

Intermolecular noncovalent interactions

Intramolecular noncovalent interactions

Weighted total mean absolute deviations

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

 

Supporting Information

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