Heats of formation from G2, G2(MP2), and G2(MP2,SVP) total energies

Journal of Physical Chemistry

Volumn 100, Issue 44, 1996, Pages 17460-17464

  Nicolaides, Athanassios ^a   Rauk, Arvi ^b   Glukhovtsev, Mikhail N ^c   Radom, Leo ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

^b UNIVERSITY OF CALGARY   (Canada)

^c WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748409455     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9613753     Document Type: Article

References (54)

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36. 26
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39. exp) of the hydrogen molecule using the atomization reaction, as seen by analogy with eq 2.
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41. Other examples are pyridine (Smith, B. J.; Radom, L. Unpublished results) and benzyl cation
42. (Nicolaides, A.; Radom, L. J. Am. Chem. Soc., in press).
43. In special cases where the number of hydrogens is small and there are a number of heteroatoms (N, O, F, Cl) present, the G2 heats of formation may be very similar for the two approaches, due to cancellation of errors. This is the case with several of the systems studied in refs 8 and 9.
44. For a recent compehensive study, see: Scott, A. P.; Radom, L. J. Phys. Chem., in press, and references therein.
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48. -1.
49. 13 and the free rotor model (1/2RT) coincide, and thus it preserves continuity between the two treatments.
50. at) will be exact.
51. 40 due to contributions to the partition function from low-lying electronic states.
52. In certain special cases, e.g., specific large hydrocarbons, methods based on isodesmic reactions are found to perform better. See ref 28 for a detailed discussion.
53. 28
54. Glukhovtsev, M. N.; Laiter, S. Theor. Chim. Acta 1995, 92, 327.