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Volumn 102, Issue 11, 1998, Pages 1963-1964

Prediction of the reactive intermediates in alkane activation by tris(pyrazolyl borate)rhodium carbonyl

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EID: 0001269224     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971713f     Document Type: Article
Times cited : (42)

References (19)
  • 3
    • 33745770836 scopus 로고
    • LANL2DZ
    • Theoretical details are given in the following. (a) Basis set. Hay, P. J.; Wadt, W. R. LANL2DZ. J. Chem. Phys. 1985, 82, 270, 284, 299. Couty, M.; Hall, M. B. J. Comput. Chem. 1996, 17, 1359. (b) Functional. Becke, A. D. B3P86. J. Chem. Phys. 1993, 98, 5648. Perdew, J. P. Phys Rev. B. 1986, 33, 8822. (c) Preliminary results suggest that the singlet-state species are all lower in energy then the corresponding triplet-state species.
    • (1985) J. Chem. Phys. , vol.82 , pp. 270
    • Hay, P.J.1    Wadt, W.R.2
  • 4
    • 0345566667 scopus 로고    scopus 로고
    • Theoretical details are given in the following. (a) Basis set. Hay, P. J.; Wadt, W. R. LANL2DZ. J. Chem. Phys. 1985, 82, 270, 284, 299. Couty, M.; Hall, M. B. J. Comput. Chem. 1996, 17, 1359. (b) Functional. Becke, A. D. B3P86. J. Chem. Phys. 1993, 98, 5648. Perdew, J. P. Phys Rev. B. 1986, 33, 8822. (c) Preliminary results suggest that the singlet-state species are all lower in energy then the corresponding triplet-state species.
    • (1996) J. Comput. Chem. , vol.17 , pp. 1359
    • Couty, M.1    Hall, M.B.2
  • 5
    • 0000189651 scopus 로고
    • B3P86
    • Theoretical details are given in the following. (a) Basis set. Hay, P. J.; Wadt, W. R. LANL2DZ. J. Chem. Phys. 1985, 82, 270, 284, 299. Couty, M.; Hall, M. B. J. Comput. Chem. 1996, 17, 1359. (b) Functional. Becke, A. D. B3P86. J. Chem. Phys. 1993, 98, 5648. Perdew, J. P. Phys Rev. B. 1986, 33, 8822. (c) Preliminary results suggest that the singlet-state species are all lower in energy then the corresponding triplet-state species.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 6
    • 5944261746 scopus 로고
    • Theoretical details are given in the following. (a) Basis set. Hay, P. J.; Wadt, W. R. LANL2DZ. J. Chem. Phys. 1985, 82, 270, 284, 299. Couty, M.; Hall, M. B. J. Comput. Chem. 1996, 17, 1359. (b) Functional. Becke, A. D. B3P86. J. Chem. Phys. 1993, 98, 5648. Perdew, J. P. Phys Rev. B. 1986, 33, 8822. (c) Preliminary results suggest that the singlet-state species are all lower in energy then the corresponding triplet-state species.
    • (1986) Phys Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 7
    • 85034289103 scopus 로고    scopus 로고
    • note
    • Theoretical details are given in the following. (a) Basis set. Hay, P. J.; Wadt, W. R. LANL2DZ. J. Chem. Phys. 1985, 82, 270, 284, 299. Couty, M.; Hall, M. B. J. Comput. Chem. 1996, 17, 1359. (b) Functional. Becke, A. D. B3P86. J. Chem. Phys. 1993, 98, 5648. Perdew, J. P. Phys Rev. B. 1986, 33, 8822. (c) Preliminary results suggest that the singlet-state species are all lower in energy then the corresponding triplet-state species.


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