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

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 downloa...

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Bibliographic Details
Published in:Collection of Czechoslovak chemical communications Vol. 73; no. 10; pp. 1261 - 1270
Main Authors: Řezáč, Jan, Jurečka, Petr, Riley, Kevin E., Černý, Jiří, Valdes, Haydee, Pluháčková, Kristýna, Berka, Karel, Řezáč, Tomáš, Pitoňák, Michal, Vondrášek, Jiří, Hobza, Pavel
Format: Journal Article
Language:English
Published: Prague Blackwell Publishing Ltd 01-10-2008
Subjects:
Chemistry
Geometry
Methods
Molecular biology
Organic chemistry
Quantum theory
Studies
Online Access:Get full text
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Summary: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.
ISSN:0010-0765
1212-6950
2192-6506
DOI:10.1135/cccc20081261