databases > DOI:10.25504/FAIRsharing.nbe4fq

ready The Benchmark Energy & Geometry Database


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Benchmark CCSD(T)/ complete basis set limit calculations were collected into a database named BEGDB - Benchmark Energy and Geometry DataBase. The 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.


Countries that developed this resource Czech Republic

Created in 2008

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How to cite this record BEGDB; The Benchmark Energy & Geometry Database; DOI:; Last edited: April 26, 2021, 4:06 p.m.; Last accessed: Jun 21 2021 8:57 p.m.

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Record added: Nov. 22, 2016, 9:48 p.m.
Record updated: April 16, 2021, 2:26 p.m. by The FAIRsharing Team.

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Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems ( A Users Manual and Examples

Řezáč J., Jurečka P., Riley K.E., Černý J., Valdes H., Pluháčková K., Berka K., Řezáč T., Pitoňák M., Vondrášek J., Hobza P.
Collection of Czechoslovak Chemical Communication 2008

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