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Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies

  • Chapter
Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 13))

Abstract

Gaussian-2 theory (G2 theory) is a general procedure, based on ab initio molecular orbital theory, for the accurate calculation of energies such as dissociation energies, electron affinities, ionization energies, proton affinities, appearance potentials, and enthalpies of formation. In this chapter we review the theoretical basis of G2 theory and its performance on a set of 125 molecular energies used for testing it. The validity of various aspects of G2 theory is reviewed including the additivity assumptions, zero-point energy correction, geometries, and the higher level correction. Comparisons to other methods for calculation of thermochemical data based on ab initio molecular orbital theory are made. Finally, some of the applications of G2 (and G1) theory which have been reported in the literature are reviewed.

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Authors and Affiliations

  1. Chemical Technology Division/Materials Science Division, Argonne National Laboratory, Argonne, Illinois, 60439, USA

    Larry A. Curtiss

  2. AT&T Bell Laboratories, Murray Hill, New Jersey, 07974, USA

    Krishnan Raghavachari

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  1. Larry A. Curtiss
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  2. Krishnan Raghavachari
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  1. NASA Ames Research Center, Moffett Field, California, USA

    Stephen R. Langhoff

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© 1995 Springer Science+Business Media Dordrecht

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Curtiss, L.A., Raghavachari, K. (1995). Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies. In: Langhoff, S.R. (eds) Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Understanding Chemical Reactivity, vol 13. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0193-6_4

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  • DOI: https://doi.org/10.1007/978-94-011-0193-6_4

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-4087-7

  • Online ISBN: 978-94-011-0193-6

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