National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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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  1. Computational Chemistry List
    an independent electronic discussion forum for computational chemistry.
    1. Simplified introduction to ab initio basis sets
      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. Basis Set Exchange
  3. Thermochemistry and Statistical Mechanics information from Thermodynamics Research Laboratory
    1. Thermodynamics Educational Sites
  4. GAUSSIAN program information pages
    1. Thermochemistry in GAUSSIAN
  5. Minnesota Database Collection Experimental and Calculated results
  6. The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate QM calculations of molecular structures, energies and properties.


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