Definition of an isodesmicity index from G3B3 energy components

Lories, Xavier;Vandooren, Jacques;Peeters, Daniel
(2012) International Journal of Quantum Chemistry — Vol. 112, n° 2, p. 540-550 (2012)

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Authors
  • Lories, XavierUCLouvain
    Author
  • Vandooren, JacquesUCLouvain
    Author
  • Peeters, DanielUCLouvain
    Author
Abstract
In this work, we define an isodesmicity index, which allows the evaluation of the conservation of the error within a given bond conserving reaction. This index is reaction-specific and, therefore, does not rely on the nature of the reference systems. Several aspects of the index are tested, to verify that this measurement shows the desired behavior. The index is a tool, which should allow the user to establish the “best” bond conserving process for, for instance, the determination of a heat of formation.
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Lories, X., Vandooren, J., & Peeters, D. (2012). Definition of an isodesmicity index from G3B3 energy components. International Journal of Quantum Chemistry, 112(2), 540-550. https://doi.org/10.1002/qua.23035 (Original work published 2012)