Activation enthalpies of pericyclic reactions The performances of some recently proposed functionals - Archive ouverte HAL
Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2009

Activation enthalpies of pericyclic reactions The performances of some recently proposed functionals

Résumé

We have assessed the performances of three recently proposed functionals, RC (Ragot and Cortona in J Chem Phys 1217671, 2004), TCA (Tognetti et al. in J Chem Phys 128034101, 2008), and RevTCA (Tognetti et al. in Chem Phys Lett 460536, 2008) by calculating the activation enthalpies for ten pericyclic reactions and eighteen 1,3-dipolar cycloadditions. We have found that the local functional (RC) gives results only marginally better than the local-density approximation ones, while the two GGA functionals, TCA and RevTCA, both strongly improve the results with respect to PBE. The performances of RevTCA, in particular, are not far different from those of a hybrid functional such as B3LYP. © 2009 Springer-Verlag.

Dates et versions

hal-02273319 , version 1 (28-08-2019)

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Citer

V. Tognetti, P. Cortona, C. Adamo. Activation enthalpies of pericyclic reactions The performances of some recently proposed functionals. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2009, 122 (5-6), pp.257-264. ⟨10.1007/s00214-008-0503-y⟩. ⟨hal-02273319⟩
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