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@ARTICLE{vanSpeybroeck:11699,
      author       = {van Speybroeck, V. and Gani, R. and Meier, R.J.},
      title        = {{T}he calculation of thermodynamic properties of molecules},
      journal      = {Chemical reviews},
      volume       = {39},
      issn         = {0009-2665},
      address      = {Washington, DC},
      publisher    = {ACS Publ.},
      reportid     = {PreJuSER-11699},
      pages        = {1764 - 1779},
      year         = {2010},
      note         = {Dr Betty Coussens, DSM Research, Geleen, The Netherlands,
                      is gratefully acknowledged for the ab initio data in Table
                      2, while we thank Dr Lubos Mitas, University of Illinois at
                      Urbana-Champaign, for the QMC results in the same Table. VVS
                      acknowledges the Research Board of the Ghent University for
                      Funding.},
      abstract     = {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).},
      keywords     = {J (WoSType)},
      cin          = {ICG-4},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB793},
      pnm          = {Terrestrische Umwelt},
      pid          = {G:(DE-Juel1)FUEK407},
      shelfmark    = {Chemistry, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:20419218},
      UT           = {WOS:000277035200022},
      doi          = {10.1039/b809850f},
      url          = {https://juser.fz-juelich.de/record/11699},
}