return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Credits

Russell D. Johnson III  . Editor1999 to present
Uwe Richter . . . . . . . Calculated Geometries1999 to 2000
Ani Manichaikul . . . . .Data Evaluation, Geometry Pictures, Repairs2000 (summer)
Bryan Schneider . . . . .Data Evaluation, Geometry Pictures, Repairs2000 to 2002 (summers)
Claribel Acevedo  . . . .Force Field Data2003 (summer)
Bryan Cockrell  . . . . .Transition States2003 to 2004 (summers)
Elizabeth Minne . . . . .Hydrogen-Bonded Systems2005 to 2007
Jacob Reed  . . . . . . .Dynamic pages2005 to 2006 (summers)
Micah Parsons . . . . . .Calculations2007 to 2010 (summers)
Michael Fahey . . . . . .Dynamic pages2009 (summer)
Christina You . . . . . .Geometry Pictures, Optimization optimization2017 (summer)

Computing Resources

The computed results in the CCCBDB were obtained using:
NIST Central Computing facilities
NIST Computational Chemistry Group facilities
The high-performance computational capabilities of the Helix Systems at the National Institutes of Health, Bethesda, MD (http://helix.nih.gov).
Basis set Exchange. A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community. Benjamin P. Pritchard, Doaa Altarawy, Brett Didier, Tara D. Gibson, Theresa L. Windus. J. Chem. Inf. Model. 2019, 59(11), 4814-4820, doi:10.1021/acs.jcim.9b00725.

Citing the CCCBDB

The CCCBDB should be cited as:
NIST Computational Chemistry Comparison and Benchmark Database,
NIST Standard Reference Database Number 101
Release 22, May 2022, Editor: Russell D. Johnson III
http://cccbdb.nist.gov/
Russell D. Johnson III has retired and Karl Irikura will be handling questions. cccbdb@nist.gov