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

Author:

Simón Luis,Goodman Jonathan M.

Publisher

Royal Society of Chemistry (RSC)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Reference104 articles.

1. W. Koch and M. C.Holthausen, A chemist's guide to Density functional Theory, Wiley-VCH, Weinheim, 2000

2. R. G. Parr and W.Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989

3. A. H. Zewail , Femtochemistry: Ultrafast Dynamics of the Chemical Bond, World Scientific Publishing Company, Singapore, 1994

4. Density‐functional thermochemistry. III. The role of exact exchange

5. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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