Published in
Institute of Organic Chemistry & Biochemistry, Collection of Czechoslovak Chemical Communications, 10(73), p. 1261-1270
DOI: 10.1135/cccc20081261
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Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples
Journal article published in 2008 by
Jan Řezáč,
Petr Jurečka,
Kevin E. Riley,
Jiri Cerny,
Jiří Černý 
,
Haydee Valdes,
Kristýna Pluháčková,
Karel Berka ,
Tomáš Řezáč,
Michal Pitoňák,
Jiří Vondrášek,
Pavel Hobza
,
Haydee Valdes,
Kristýna Pluháčková,
Karel Berka ,
Tomáš Řezáč,
Michal Pitoňák,
Jiří Vondrášek,
Pavel Hobza
This paper is made freely available by the publisher.
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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.