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Definition of an isodesmicity index from G3B3 energy components

Authors

  • Xavier Lories,

    1. MOST Pole, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Bâtiment Lavoisier, Place Louis Pasteur, 1, B-1348 Louvain-la-Neuve, Belgium
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  • Jacques Vandooren,

    1. MOST Pole, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Bâtiment Lavoisier, Place Louis Pasteur, 1, B-1348 Louvain-la-Neuve, Belgium
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  • Daniel Peeters

    Corresponding author
    1. MOST Pole, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Bâtiment Lavoisier, Place Louis Pasteur, 1, B-1348 Louvain-la-Neuve, Belgium
    • MOST Pole, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Bâtiment Lavoisier, Place Louis Pasteur, 1, B-1348 Louvain-la-Neuve, Belgium
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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. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

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