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Issue 3, 2011
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How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals

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Abstract

There have been many comparisons of computational methods applied to ground states, but studies of organic reactions usually require calculations on transition states, and these provide a different test of the methods. We present calculations of the geometries of nineteen covalent-bond forming transition states using HF and twelve different functionals, including GGA, hybrid-GGA and hybrid meta-GGA approaches. For the calculation of the TS geometries, the results suggest that B3LYP is only slightly less accurate than newer, computationally more expensive methods, and is less sensitive to choice of integration grid. We conclude that the use of B3LYP and related functionals is still appropriate for many studies of organic reaction mechanisms.

Graphical abstract: How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals

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Publication details

The article was received on 22 Jul 2010, accepted on 14 Sep 2010 and first published on 25 Oct 2010


Article type: Paper
DOI: 10.1039/C0OB00477D
Citation: Org. Biomol. Chem., 2011,9, 689-700
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    How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals

    L. Simón and J. M. Goodman, Org. Biomol. Chem., 2011, 9, 689
    DOI: 10.1039/C0OB00477D

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