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.
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Structure and Vibrations of Lanthanide Trihalides: An Assessment of Experimental and Theoretical Data Attila Kovács, Rudy J. M. Konings JPCRD33(1) pp. 377-406 (2004) Abstract
November 6, 2008
November 9, 2001)