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Volumn 88, Issue 3, 1988, Pages 1752-1763

Correlation-consistent singlet-triplet gaps in substituted carbenes

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Indexed keywords


EID: 36549092120     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.454099     Document Type: Article
Times cited : (165)

References (60)
  • 4
    • 84950761577 scopus 로고    scopus 로고
    • (d) Vol. 3, 1985
  • 20
    • 85034876672 scopus 로고    scopus 로고
    • Earlier work which focused on the necessity of a balanced description of correlation to provide unbiased excitation energies may be found in
  • 28
    • 84950877542 scopus 로고    scopus 로고
    • (b) These values have been revised here to reflect the latest experimental values for [formula omitted] (Table X)
  • 29
    • 85034880918 scopus 로고    scopus 로고
    • (c) A preliminary report of this work appeared in:
  • 33
    • 85034880221 scopus 로고    scopus 로고
    • Optimized for [formula omitted] by R. A. Bair and W. A. Goddard III (submitted). (See
  • 34
    • 84950877037 scopus 로고
    • Ph.D. thesis, California Institute of Technology).
    • (1980)
    • Bair, R.A.1
  • 35
    • 0001291611 scopus 로고
    • Note that the second p exponent for the Cl basis listed in Table I of this reference should read 0.641, not 0.691, and the s orbital energy for Cl in Table IV of this reference should read [formula omitted] not [formula omitted]
    • (1981) J. Phys. Chem. , vol.85 , pp. 1662
    • Rappé, A.K.1    Smedley, T.A.2    Goddard, W.A.3
  • 36
    • 84950828956 scopus 로고    scopus 로고
    • See Ref. 8(c).
  • 42
    • 84950882181 scopus 로고    scopus 로고
    • Chem. Phys. Lett.
  • 44
    • 84950796908 scopus 로고    scopus 로고
    • Chem. Phys. Lett.
  • 50
    • 85034874508 scopus 로고    scopus 로고
    • Mulliken populations were obtained by summing over the electron populations of each carbon s and p basis function within each natural orbital for each GVB pair.
  • 55
    • 85034873196 scopus 로고
    • (1975) , vol.4 , pp. 1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.