Activation enthalpies of pericyclic reactions: the performances of some recently proposed functionals

We have assessed the performances of three recently proposed functionals, RC (Ragot and Cortona in J Chem Phys 121:7671, 2004), TCA (Tognetti et al. in J Chem Phys 128:034101, 2008), and RevTCA (Tognetti et al. in Chem Phys Lett 460:536, 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.