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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Reaction data

A. User specified reaction at 0K.
B. User specified reaction at 298K.
C. Atomization enthalpies.
D. Atomization enthalpies at 298K.
E. Enthalpy of formation at semiempirical levels.
F. List of isomers
G. Compare Reaction Entropies at 298K
H. Isodesmic reaction product suggestions
  You enter reactants and this page suggests products to form an isodesmic reaction.
  1. Newer isodesmic reaction suggestion page
I. Suggestions for species with well defined experimental enthalpies of formation
J. Binary decomposition search. Given "A" what are possible products "B" and "C" and their relative enthalpies.
K. Transition States
  1. Enthalpies
  2. Vibrational frequencies
  3. Geometries  
  4. Raw Energies  
  5. Intrinsic Reaction Coordinate (IRC)