DOI: 10.1135/cccc20081261. Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

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

10.1135/cccc20081261

Crossref journal-article

Institute of Organic Chemistry & Biochemistry

Collection of Czechoslovak Chemical Communications (111)

Abstract

Our previous benchmark CCSD(T)/ complete basis set limit calculations were collected into a database named begdb - Benchmark Energy and Geometry DataBase. Web-based interface to this database was prepared and is available at www.begdb.com. Users can browse, search and plot the data online or download structures and energy tables.

Bibliography

ÅezÃ¡Ä, J., JureÄka, P., Riley, K. E., ÄernÃ½, J., Valdes, H., PluhÃ¡ÄkovÃ¡, K., Berka, K., ÅezÃ¡Ä, T., PitoÅÃ¡k, M., VondrÃ¡Å¡ek, J., & Hobza, P. (2008). Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples. Collection of Czechoslovak Chemical Communications, 73(10), 1261â1270.

Authors 11

Jan Řezáč (first)
Petr Jurečka (additional)
Kevin E. Riley (additional)
Jiří Černý (additional)
Haydee Valdes (additional)
Kristýna Pluháčková (additional)
Karel Berka (additional)
Tomáš Řezáč (additional)
Michal Pitoňák (additional)
Jiří Vondrášek (additional)
Pavel Hobza (additional)

References 66 Referenced 152

10.1039/b600027d
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{'key': '20081261_34h', 'first-page': '127', 'author': 'Langner', 'year': '2007', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Langner (2007)
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10.1063/1.1329889

Dates

Type	When
Created	16 years, 8 months ago (Nov. 27, 2008, 4:21 a.m.)
Deposited	6 years, 11 months ago (Sept. 9, 2018, 1:59 p.m.)
Indexed	1 month, 1 week ago (July 16, 2025, 8:45 a.m.)
Issued	17 years, 7 months ago (Jan. 1, 2008)
Published	17 years, 7 months ago (Jan. 1, 2008)
Published Online	17 years, 7 months ago (Jan. 1, 2008)
Published Print	17 years, 7 months ago (Jan. 1, 2008)

Funders 0

None

BibTeX

@article{_ez__2008, title={Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples}, volume={73}, ISSN={1212-6950}, url={http://dx.doi.org/10.1135/cccc20081261}, DOI={10.1135/cccc20081261}, number={10}, journal={Collection of Czechoslovak Chemical Communications}, publisher={Institute of Organic Chemistry & Biochemistry}, author={Řezáč, Jan and Jurečka, Petr and Riley, Kevin E. and Černý, Jiří and Valdes, Haydee and Pluháčková, Kristýna and Berka, Karel and Řezáč, Tomáš and Pitoňák, Michal and Vondrášek, Jiří and Hobza, Pavel}, year={2008}, pages={1261–1270} }

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