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Volumn 106, Issue 3, 1997, Pages 1063-1079

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation

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Indexed keywords


EID: 0000109748     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473182     Document Type: Article
Times cited : (2199)

References (48)
  • 2
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    • edited by S. R. Langhoff Kluwer Academic, Netherlands
    • For reviews see, L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic, Netherlands, 1995), p. 139; K. Raghavachari and L. A. Curtiss, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 991.
    • (1995) Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy , pp. 139
    • Curtiss, L.A.1    Raghavachari, K.2
  • 3
    • 0009356326 scopus 로고
    • edited by D. R. Yarkony World Scientific, Singapore
    • For reviews see, L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic, Netherlands, 1995), p. 139; K. Raghavachari and L. A. Curtiss, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 991.
    • (1995) Modern Electronic Structure Theory , pp. 991
    • Raghavachari, K.1    Curtiss, L.A.2
  • 10
    • 0000372342 scopus 로고
    • A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem. Phys. 101, 3916 (1994); A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem. Phys. 103, 7414 (1995).
    • (1994) J. Chem. Phys. , vol.101 , pp. 3916
    • Mebel, A.M.1    Morokuma, K.2    Lin, M.C.3
  • 11
    • 36449008175 scopus 로고
    • A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem. Phys. 101, 3916 (1994); A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem. Phys. 103, 7414 (1995).
    • (1995) J. Chem. Phys. , vol.103 , pp. 7414
    • Mebel, A.M.1    Morokuma, K.2    Lin, M.C.3
  • 25
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    • J. P. Perdew, Phys. Rev. B 33, 8822 (1986); B 34, 7406 (E) (1986).
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    • E
    • J. P. Perdew, Phys. Rev. B 33, 8822 (1986); B 34, 7406 (E) (1986).
    • (1986) Phys. Rev. B , vol.34 , pp. 7406
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    • 0004249259 scopus 로고
    • revised by K. S. Pitzer and L. Brewer McGraw-Hill, New York
    • G. N. Lewis and M. Randall, Thermodynamics, 2nd ed., revised by K. S. Pitzer and L. Brewer (McGraw-Hill, New York, 1961).
    • (1961) Thermodynamics, 2nd Ed.
    • Lewis, G.N.1    Randall, M.2
  • 35
    • 85033286175 scopus 로고    scopus 로고
    • note
    • The MP2(FULL)/6-31G(d) geometries, zero-point energies, and thermal corrections for the G2-1 and G2-2 neutral test sets may be obtained via anonymous FTP from axp.cmt.anl.gov. The files are located in the directory g2testsets.
  • 38
    • 36549094943 scopus 로고
    • The experimental sources for the atomization energies are listed in the papers on G1 theory: J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989); L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, ibid. 93, 2537 (1990).
    • (1989) J. Chem. Phys. , vol.90 , pp. 5622
    • Pople, J.A.1    Head-Gordon, M.2    Fox, D.J.3    Raghavachari, K.4    Curtiss, L.A.5
  • 39
    • 0000664876 scopus 로고
    • The experimental sources for the atomization energies are listed in the papers on G1 theory: J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989); L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, ibid. 93, 2537 (1990).
    • (1990) J. Chem. Phys. , vol.93 , pp. 2537
    • Curtiss, L.A.1    Jones, C.2    Trucks, G.W.3    Raghavachari, K.4    Pople, J.A.5
  • 41
    • 85033315272 scopus 로고    scopus 로고
    • In Ref. 1 this average absolute deviation was listed as 1.16 kcal/mol
    • In Ref. 1 this average absolute deviation was listed as 1.16 kcal/mol.
  • 44
    • 85033317814 scopus 로고    scopus 로고
    • note
    • 1/2)|.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.