When does a functional correctly describe both the structure and the energy of the transition state?

J Mol Model

CNRS, UMR7616, Laboratoire de Chimie Théorique, F-75005, Paris, France.

Published: February 2017

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).

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Source
http://dx.doi.org/10.1007/s00894-017-3229-8DOI Listing

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