- Author
-
Johnson, R. D., III
- Title
- NIST Computational Chemistry Comparison and Benchmark Database.
- Coporate
- National Institute of Standards and Technology, Gaithersburg, MD
- Report
-
A4 - Real Fuels/Paper A18,
- Book or Conf
- Combustion Institute/Western States, Central States and Eastern States. Fourth (4th) Joint Meeting of the U.S. Sections. Hosted by The Eastern States Section of the Combustion Institute and Drexel University. A4 - Real Fuels/Paper A18. March 20-23, 2005,
Philadelphia, PA,
1-3 p.,
2005
- Keywords
-
combustion
|
databases
|
thermochemical properties
|
entropy
- Identifiers
- NIST CCCBDB (Computational Comparison and Benchmark Database)
- Abstract
- The NIST CCCBDB (Computational Comparison and Benchmark Database) is a website for comparing experimental and computational ideal-gas thermochemical properties. The goal of the site is to allow users to compare various ab initio and other methods for the prediction of thermochemical properties, such as enthalpies of formation, entropies, and the various properties used to calculate an ideal-gas entropy such as rotational constants and vibrational frequencies. The site contains experimental and computed data for 654 species. Over 94000 ab initio calculations are available covering a range of common, well-defined computational methods. The site URL is: http://srdata.nist.gov/cccbdb/