BEGDB specifications

Information


Unique identifier OMICS_16574
Name BEGDB
Alternative name Benchmark Energy and Geometry DataBase
Restrictions to use None
Database management system MySQL
Community driven No
Data access File download, Browse
User data submission Not allowed
Maintained Yes

Documentation


Maintainer


  • person_outline Pavel Hobza

Publication for Benchmark Energy and Geometry DataBase

BEGDB citations

 (2)
library_books

Dispersion Interactions and the Stability of Amine Dimers

2017
PMCID: 5542769
PMID: 28794953
DOI: 10.1002/open.201700052

[…] d B3LYP+D2 and B3LYP+D3, respectively. Both Das and Grimme's D2 and D3 corrections are basis set independent. For some structures of the cyclic ammonia dimer and the methylamine dimer, taken from the BEGDB data base, we compared DFT energies with CCSD(T) energies obtained at the complete basis set limit (CBS).For the basis set studies, we used Dunning's unaugmented basis sets cc‐pVXZ and the augme […]

library_books

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

2011
J Cheminform
PMCID: 3206452
PMID: 21999363
DOI: 10.1186/1758-2946-3-38

[…] bdb.nist.gov/, which contains a collection of experimental and calculated ab initio thermochemical, vibrational, geometric and electrostatic data for a set of gas-phase atoms and small molecules; the Benchmark Energy and Geometry DataBase (BEGDB) www.begdb.com [], which includes geometry and energy CCSD(T)/CBS calculations as well as other high-level calculations, with a special emphasis on interm […]

BEGDB institution(s)
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i. and Center for Biomolecules and Complex Systems, Prague, Czech Republic; Department of Physical Chemistry, Palacky University, Olomouc, Czech Republic
BEGDB funding source(s)
This work was supported by Grants No. LC512 and MSM 6198959216 from the Ministry of Education, Youth and Sports of the Czech Republic, and by Praemium Academiae, Academy of Sciences of the Czech Republic.

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