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Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies

J. Chem. Phys. 106, 6764 (1997); doi:10.1063/1.473659

Issue Date: 22 April 1997

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Krishnan Raghavachari and Boris B. Stefanov
Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey 07974

Larry A. Curtiss
Chemical Technology Division/Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439
Gaussian-2 (G2) theory is combined with isodesmic bond separation reaction energies to yield accurate thermochemistry for larger molecules. For a test set of 40 molecules composed of H, C, O, and N, our method yields enthalpies of formation, DeltaH<sub>f</sub><sup>0</sup>(298 K), with a mean absolute deviation from experiment of only 0.5 kcal/mol. This is an improvement of a factor of three over the deviation of 1.5 kcal/mol seen in standard G2 theory.©1997 American Institute of Physics.
History: Received 10 December 1996; accepted 13 February 1997
Permalink: http://link.aip.org/link/?JCPSA6/106/6764/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.60.Cx
    Physical Chemistry Chemical thermodynamics Enthalpies of combustion, reaction, and formation
  • YEAR: 1996-97

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (21)
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    4. L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer, Dordrecht, 1995), p. 139.
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