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Royal Society of Chemistry, Organic and Biomolecular Chemistry, 3(9), p. 689-700

DOI: 10.1039/c0ob00477d

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

Journal article published in 2011 by Luis Simón, Jonathan M. Goodman ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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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.