articlePhysical Chemistry Chemical PhysicsJan 1, 2011Closed access

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

LGLars GoerigkSGStefan Grimme

University of Münster

PubMed
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Abstract

A thorough energy benchmark study of various density functionals (DFs) is carried out with the new GMTKN30 database for general main group thermochemistry, kinetics and noncovalent interactions [Goerigk and Grimme, J. Chem. Theor. Comput., 2010, 6, 107; Goerigk and Grimme, J. Chem. Theor. Comput., 2011, 7, 291]. In total, 47 DFs are investigated: two LDAs, 14 GGAs, three meta-GGAs, 23 hybrids and five double-hybrids. Besides the double-hybrids, also other modern approaches, i.e., the M05 and M06 classes of functionals and range-separated hybrids, are tested. For almost all functionals, the new DFT-D3 correction is applied in order to consistently test the performance also for important noncovalent…

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Topics & keywords

Topics
Keywords
  • Thermochemistry
  • Benchmark (surveying)
  • Density functional theory
  • Grid
  • Basis set
  • Non-covalent interactions
  • Statistical physics
  • Dispersion (optics)
UN Sustainable Development Goals
  • Affordable and clean energy
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