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)
Experimental Vibrational Zero-Point Energies: Diatomic Molecules Karl K. Irikura JPCRD36(2) pp. 389-397 (2007) Abstract
Fundamental Equations of State for Parahydrogen, Normal Hydrogen, and Orthohydrogen J. W. Leachman, R. T. Jacobsen, S. G. Penoncello, and E. W. Lemmon JPCRD38(3) pp. 721-748 (2009) Abstract
November 6, 2008
November 9, 2001)