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Volumn 165-166, Issue , 1997, Pages 63-69

Heats of formation of gas-phase ions calculated by composite ab initio procedures

Author keywords

Composite procedures; Gas phase ions; Heats of formation

Indexed keywords


EID: 0001858813     PISSN: 01681176     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0168-1176(97)00151-1     Document Type: Article
Times cited : (16)

References (33)
  • 7
    • 0038269037 scopus 로고    scopus 로고
    • we thank the authors for making a preliminary version of this paper available by anonymous ftp
    • J.W. Ochterski, G.A. Petersson, J.A. Montgomery, J. Chem. Phys. 104 (1996) 2598; we thank the authors for making a preliminary version of this paper available by anonymous ftp.
    • (1996) J. Chem. Phys. , vol.104 , pp. 2598
    • Ochterski, J.W.1    Petersson, G.A.2    Montgomery, J.A.3
  • 11
    • 30844456076 scopus 로고    scopus 로고
    • note
    • Our calculated atom energies are identical to those reported for the G2(MP2) and G2(MP2,SVP) procedures [2,3] and for the CBS-Q method [5,6], except for a 0.03 mH difference for the oxygen atom CBS-Q energy.
  • 12
    • 33748409455 scopus 로고    scopus 로고
    • atomization energies are calculated with reference to the neutral atoms, regardless of the charge state of the species in question
    • A. Nicolaides, A. Rauk, M.N. Glukhovtsev, L. Radom, J. Phys. Chem. 100 (1996) 17460; atomization energies are calculated with reference to the neutral atoms, regardless of the charge state of the species in question.
    • (1996) J. Phys. Chem. , vol.100 , pp. 17460
    • Nicolaides, A.1    Rauk, A.2    Glukhovtsev, M.N.3    Radom, L.4
  • 22
    • 0003089602 scopus 로고    scopus 로고
    • J.A.M. Simoes, A. Greenberg, J.F. Liebman (Eds.), Blackie Academic, London
    • J.C. Traeger, B.M. Kompe, in: J.A.M. Simoes, A. Greenberg, J.F. Liebman (Eds.), Energetics of Organic Free Radicals, Blackie Academic, London, 1996, p. 59.
    • (1996) Energetics of Organic Free Radicals , pp. 59
    • Traeger, J.C.1    Kompe, B.M.2
  • 27
    • 85088542288 scopus 로고    scopus 로고
    • note
    • + are higher than given in [14].
  • 30
    • 85088543059 scopus 로고    scopus 로고
    • note
    • 4 immonium ions.
  • 31
    • 30844432290 scopus 로고    scopus 로고
    • note
    • We note also that the calculated heats of formation for the eight cations included in [6] are higher than the experimental values, whereas the results reported for anions did not exhibit any systematic trends.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.