The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of molecules. The goals are to provide a benchmark set of molecules for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of thermochemical properties.
The following Journal of Physical and Chemical Reference Data articles may also be of interest: Adobe Acrobat Reader is required to view these articles. (2 articles(s) found)
Molecular Structures of Gas-Phase Polyatomic Molecules Determined by Spectroscopic Methods Marlin D. Harmony, Victor W. Laurie, Robert L. Kuczkowski, R. H. Schwendeman, D. A. Ramsay, Frank J. Lovas, Walter J. Lafferty, Arthur G. Maki JPCRD8(3) pp. 619-721 (1979) Full Text: PDF
Standard Thermodynamic Functions of Some Isolated Ions at 100-1000 K A. Loewenschuss, Y. Marcus JPCRD25(6) pp. 1495-1507 (1996) Full Text: PDF
November 6, 2008
November 9, 2001)