When does a functional correctly describe both the structure and the energy of the transition state?
Résumé
Requiring that several properties are well reproduced is a severe test on density functional approximations. This can be assessed through the estimation of joint and conditional success probabilities. An example is provided for a small set of molecules, for properties characterizing the transition states (geometries and energies).
Domaines
Chimie| Origine | Fichiers produits par l'(les) auteur(s) |
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