NIST Chemical Kinetics Model Database
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Relevant NIST Databases

NIST currently provides for use by the combustion community (and others) a number of other databases. These widely-employed databases are compilations, not evaluations, nor recommendations.

  • The NIST Chemical Kinetics Database includes very nearly all chemical kinetic data reported in the literature for individual thermal gas-phase chemical reactions. The database contains information over 10,000 reactions with nearly 40,000 individual rate expressions abstracted from over 10,000 papers in the literature.

  • The NIST Chemistry Webbook contains a wide variety of information, some relevant to combustion applications, including thermochemical data for over 7000 organic and inorganic compounds, reaction thermochemistry for over 8000 reactions, and electronic and vibrational spectra for over 4500 compounds.

  • The NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB) is a collection of experimental and ab initio thermochemical properties for a selected set of small molecules - currently about 640 molecules with six or fewer heavy atoms. The CCCBDB provides a benchmark set of molecules with well-established (experimental) heats of formation enabling systematic evaluation of ab initio computational methods used for the prediction of thermochemical properties.

  • The NIST Polycyclic Aromatic Hydrocarbon (PAH) Structure Database makes available NIST Special Publication 922 "Polycyclic Aromatic Hydrocarbon Structure Index" as an aid in the identification of the chemical structures and nomenclature of 660 common (and not so common) polycyclic aromatic hydrocarbons (PAHs).

Other Related NIST Resources

There are several other related resources at NIST.

  • NIST ChemRate: A Calculational Data Base for Unimolecular Reactions. ChemRate is a program that contains data bases containing experimental results on unimolecular reactions, information pertaining to transition state and molecular structures necessary for the calculation of high pressure rate constants and thermal functions respectively. It contains a master equation solver so that rate constants for unimolecular reactions in the energy transfer region and chemical activation processes under steady and non-steady state conditions can be determined on the basis of RRKM theory.

  • NIST Real Fuels Project Resources. This site is a developing collection of data useful in the study of real liquid fuels.

Resources Outside NIST

There are many related resources outside NIST. We have tried to be comprehensive, rather than selective. If there is something missing, please email us (see credits page) with the info, or enter it into the comments section (see help page).

 

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