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

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VIII.

Links to other sites relevant to computational chemistry

NIST Chemistry Webbook
Thermochemistry and spectroscopy

NIST Chemical Kinetics Database
A compilation of kinetics data on gas-phase reactions


By selecting the following links, you will be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.

  1. Computational Chemistry List http://www.ccl.net/chemistry/
    an independent electronic discussion forum for computational chemistry.
    1. Simplified introduction to ab initio basis sets http://www.ccl.net/cca/documents/basis-sets/basis.html
      An introduction and description of basis sets used in quantum calculations
  2. EMSL Sites {Environmental Molecular Sciences Laboratory(EMSL) of Pacific Northwest National Laboratory (PNNL)}
    1. Gaussian Basis Set Order Form
      https://bse.pnl.gov/bse/portal
  3. Thermochemistry and Statistical Mechanics information from Thermodynamics Research Laboratory
    1. Thermodynamics Educational Sites http://www.uic.edu/~mansoori/Thermodynamics.Educational.Sites_html
  4. GAUSSIAN program information pages
    1. Thermochemistry in GAUSSIAN http://www.gaussian.com/g_whitepap/thermo.htm
  5. Minnesota Database Collection Experimental and Calculated results http://t1.chem.umn.edu/misc/database_group/database_therm_bh/
  6. The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate QM calculations of molecular structures, energies and properties. http://www.begdb.com

NIST LINKS

NIST Chemistry Webbook
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Chemical Sciences Division
Material Measurement Laboratory
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