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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Method options

Many of the pages in the CCCBDB display results as several tables with different rows for different methods and different columns for different basis sets.
If you are only interested in certain methods check or uncheck the boxes below to select which method categories to view.
Also see the page for selecting basis sets.

Limit the methods to the following
semi-empirical AM1, PM3
composite G1, G2, G2MP2, G3
hartree fock HF, ROHF
density functional BLYP, B3LYP, B3PW91
Moller Plesset perturbation MP2(Frozen core), MP2(Full core), MP4
Configuration interaction CID, CISD
Quadratic configuration interaction QCISD, QCISD(T)
Coupled Cluster CCD, CCSD, CCSD(T)
single point basis sets used with single point calculations
Group additivity group additivity methods
molecular mechanics
single point ion