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M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresrnan, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, j. S. Binkley, C. Gonzalez, R. L. Martin, P. J. Fox, D. J. De Frees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian 92, Gaussian Inc., Pittsburgh, PA, 1992.
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Gaussian 92
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42
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0004133516
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Gaussian Inc., Pittsburgh, PA
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. W. M. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. Foresman, J. Cioslowski, B. B. Stefanow, A. Nayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M, W. Wong, J. L. Andres, E. S. Replogle, R. Gomberts, R. L. Martin, D. E. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian 94, Gaussian Inc., Pittsburgh, PA, 1995.
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Gaussian 94
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53
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33748491043
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University of Indiana Bloomington, IN 47405 and from Molecular Design Ltd. (2132 Fallaron Drive, San Leandro, CA 94577)
-
(a) The program is available from the Quantum Chemistry Program Exchange (University of Indiana Bloomington, IN 47405) and from Molecular Design Ltd. (2132 Fallaron Drive, San Leandro, CA 94577);
-
The Program Is Available from the Quantum Chemistry Program Exchange
-
-
-
54
-
-
33748491487
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-
the modified MMP2 program can be obtained from the authors by request.
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(b) the modified MMP2 program can be obtained from the authors by request.
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55
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0040172498
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Experimental data from S. G. Lias, J. E. Bartman, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, J. Phys. Chem. Rev. Data, 17(Suppl. 1) (1988).
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Ab Initia Molecular Orbital Theory
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33845283002
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0004219668
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Harper and Row, New York, Appendix E, p. A28f.
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For an extensive list of bond energies, see: J. H. Huheey, Inorganic Chemistry, 3rd Ed., Harper and Row, New York, 1983; Appendix E, p. A28f.
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Inorganic Chemistry, 3rd Ed.
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33748477276
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A detailed description how these calculations can easily be done with the modified MMP2 program is given by B. Reindl, Ph.D. thesis, Erlangen, Germany, 1996.
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A detailed description how these calculations can easily be done with the modified MMP2 program is given by B. Reindl, Ph.D. thesis, Erlangen, Germany, 1996.
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71
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G. A. Olah, J. S. Staral, R. J. Spear, and G. Liang, J. Am. Chem. Soc., 97, 5489 (1975).
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(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 5489
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Olah, G.A.1
Staral, J.S.2
Spear, R.J.3
Liang, G.4
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