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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.

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  1. Institut für Chemie, Karl-Franzens Universität Graz, Graz, Austria

    Walter M. F. Fabian

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

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Fabian, W. Accurate thermochemistry from quantum chemical calculations?. Monatsh Chem 139, 309–318 (2008). https://doi.org/10.1007/s00706-007-0798-8

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