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Volumn 18, Issue 24, 1999, Pages 5044-5056

Thermochemistry of Oxygen Transfer between Rhenium and Phosphine Complexes. A Density Functional Study

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Indexed keywords


EID: 0000350378     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om9904854     Document Type: Article
Times cited : (35)

References (104)
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    • Görling, A.1    Trickey, S.B.2    Gisdakis, P.3    Rösch, N.4
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    • Dunning, T.H.1    Hay, P.J.2
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    • 38
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    • Basis sets for the all-electron calculations. Re (21s17p12d7f) → [9s8p5d2f]: Gropen, O. J. Comput. Chem. 1987, 8, 982. P (12s9p3d) → [6s5p3d]: Veillard, A. Theor. Chim. Acta 1968, 12, 405. Reference 35. C, O (9s5pld) → [5s4p1d], H (6s1p) → [4s1p]: van Duijneveldt, F. B. IBM Research Report Nr. RJ 945, 1971. Huzinaga, S. Gaussian Basis Sets for Molecular Calculations; Elsevier: New York, 1984.
    • (1987) J. Comput. Chem. , vol.8 , pp. 982
    • Gropen, O.1
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    • Basis sets for the all-electron calculations. Re (21s17p12d7f) → [9s8p5d2f]: Gropen, O. J. Comput. Chem. 1987, 8, 982. P (12s9p3d) → [6s5p3d]: Veillard, A. Theor. Chim. Acta 1968, 12, 405. Reference 35. C, O (9s5pld) → [5s4p1d], H (6s1p) → [4s1p]: van Duijneveldt, F. B. IBM Research Report Nr. RJ 945, 1971. Huzinaga, S. Gaussian Basis Sets for Molecular Calculations; Elsevier: New York, 1984.
    • (1968) Theor. Chim. Acta , vol.12 , pp. 405
    • Veillard, A.1
  • 73
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    • Basis sets for the all-electron calculations. Re (21s17p12d7f) → [9s8p5d2f]: Gropen, O. J. Comput. Chem. 1987, 8, 982. P (12s9p3d) → [6s5p3d]: Veillard, A. Theor. Chim. Acta 1968, 12, 405. Reference 35. C, O (9s5pld) → [5s4p1d], H (6s1p) → [4s1p]: van Duijneveldt, F. B. IBM Research Report Nr. RJ 945, 1971. Huzinaga, S. Gaussian Basis Sets for Molecular Calculations; Elsevier: New York, 1984.
    • (1971) IBM Research Report Nr. RJ 945
    • Van Duijneveldt, F.B.1
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    • (1984) Gaussian Basis Sets for Molecular Calculations
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    • Quoted experimental values for the P-O bond energy are extrapolated to the gas phase
    • Quoted experimental values for the P-O bond energy are extrapolated to the gas phase.


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