Definition of an isodesmicity index from G3B3 energy components

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 verif...

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Bibliographic Details
Published in:International journal of quantum chemistry 2012-01, Vol.112 (2), p.540-550
Main Authors: Lories, Xavier, Vandooren, Jacques, Peeters, Daniel
Format: Article
Language:English
Subjects:
bond conservation
error cancellation
G3B3
heat of formation
isodesmic reactions
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Summary: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
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.23035