databases > DOI:10.25504/FAIRsharing.nbe4fq

ready The Benchmark Energy & Geometry Database

Abbreviation:BEGDB

General Information
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.




How to cite this record FAIRsharing.org: BEGDB; The Benchmark Energy & Geometry Database; DOI: https://doi.org/10.25504/FAIRsharing.nbe4fq; Last edited: Feb. 22, 2018, 3:02 p.m.; Last accessed: Sep 25 2018 6:08 a.m.


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Record added: Nov. 22, 2016, 9:48 p.m.
Record updated: Dec. 1, 2016, 11:23 a.m. by The FAIRsharing Team.

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Applies to: Data use
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Publications

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): 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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