National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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)

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 (

Citing the CCCBDB

The CCCBDB should be cited as:
NIST Computational Chemistry Comparison and Benchmark Database,
NIST Standard Reference Database Number 101
Release 18, October 2016, Editor: Russell D. Johnson III