, Volume 139, Issue 4, pp 309-318
Date: 14 Mar 2008

Accurate thermochemistry from quantum chemical calculations?

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Abstract

The answer to the title question is definitely “yes” – at least for fairly small molecules. Computational procedures, namely the Weizmann (Wn) and Gaussian-3 (G3) family of methods, the complete basis set extrapolation scheme (CBS-x), the “high accuracy extrapolated ab initio thermochemistry” (HEAT) as well as the “correlation consistent composite approach” (ccCA), aimed at energies with chemical accuracy or even better (sub kJ mol−1) are described and several applications illustrating the level of accuracy that can be achieved are presented.

Correspondence: Walter M. F. Fabian, Institut für Chemie, Karl-Franzens Universität Graz, A-8010 Graz, Austria.