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Issue 5, 2010
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The calculation of thermodynamic properties of molecules

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Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain such quantities by computation are quantum mechanical methods and group contribution methods. Although a lot of progress was made over the last decade, for the majority of chemical species we are still quite a bit away from what is often referred to as chemical accuracy, i.e. ‘1 kcal mol−1’. Currently, for larger molecules the combination of group contribution methods with group additive values that are determined with the best available computational ab initio methods seems to be a viable alternative to obtain thermodynamic properties near chemical accuracy. New developments and full use of existing tools may lead to further improvements (critical review, 83 references).

Graphical abstract: The calculation of thermodynamic properties of molecules

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The article was received on 16 Oct 2009 and first published on 11 Feb 2010

Article type: Critical Review
DOI: 10.1039/B809850F
Citation: Chem. Soc. Rev., 2010,39, 1764-1779
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    The calculation of thermodynamic properties of molecules

    V. van Speybroeck, R. Gani and R. J. Meier, Chem. Soc. Rev., 2010, 39, 1764
    DOI: 10.1039/B809850F

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