Monatshefte für Chemie - Chemical Monthly

, Volume 139, Issue 4, pp 309–318

Accurate thermochemistry from quantum chemical calculations?

Review

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.

Keywords

Thermodynamics; Ab initio calculations; Computer chemistry; Enthalpy of formation. 

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  1. 1.Institut für ChemieKarl-Franzens Universität GrazGrazAustria

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