Journal article
A general database for main group thermochemistry, kinetics, and noncovalent interactions - Assessment of common and reparameterized (meta-)GGA density functionals
L Goerigk, S Grimme
Journal of Chemical Theory and Computation | Published : 2010
DOI: 10.1021/ct900489g
Abstract
We present a quantum chemistry benchmark database for general main group thermochemistry, kinetics, and noncovalent interactions (GMTKN24). It is an unprecedented compilation of 24 different, chemically relevant subsets that either are taken from already existing databases or are presented here for the first time. The complete set involves a total of 1.049 atomic and molecular single point calculations and comprises 731 data points (relative chemical energies) based on accurate theoretical or experimental reference values. The usefulness of the GMTKN24 database is shown by applying common density functionals on the (meta-)generalized gradient approximation (GGA), hybrid-GGA, and double-hybri..
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Funding Acknowledgements
This work was supported by the Fonds der Chemischen Industrie with a scholarship to L.G. We thank G. Csonka for providing Lis with the new reference data for the beta-D-glucopyranose conformers included in the SCONF subset and J. Martin for providing LIS with preprints of the alkane conformer study. We are also grateful to C. Muck-Lichtenfeld for his technical assistance.