Collect. Czech. Chem. Commun. 2008, 73, 1261-1270

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

Jan Řezáča, Petr Jurečkab, Kevin E. Rileya, Jiří Černýa, Haydee Valdesa, Kristýna Pluháčkováa, Karel Berkaa, Tomáš Řezáča, Michal Pitoňáka, Jiří Vondrášeka and Pavel Hobzaa,b,*

a Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i. and Center for Biomolecules and Complex Systems, 166 10 Prague 6, Czech Republic
b Department of Physical Chemistry, Palacký University, třída Svobody 26, 771 46 Olomouc, Czech Republic


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 Users can browse, search and plot the data online or download structures and energy tables.

Keywords: Ab initio calculations; CCSD(T); Coupled cluster method; Internet database; Molecular clusters.

References: 69 live references.