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Benchmark Energy & Geometry Database (BEGDB)

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Abstract

The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate QM calculations of molecular structures, energies and properties. These data can serve as benchmarks for testing and parameterization of other computational methods.

Citation

Řezáč, J.; Jurečka, P.; Riley, K. E.; Černý, J.; Valdes, H.; Pluháčková, K.; Berka, K.; Řezáč, T.; Pitoňák, M.; Vondrášek, J.; Hobza, P. Collect. Czech. Chem. Commun. 2008, 73, 1261-1270 http://dx.doi.org/10.1135/cccc20081261 http://cccc.uochb.cas.cz/73/10/1261/

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Researchers should cite this work as follows:

  • (2019), "Benchmark Energy & Geometry Database (BEGDB)," https://sciencegateways.org/resources/benchmarkenergygeometrydatabasebegdb.

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