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Gaussian, Pittsburgh, PA
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All calculations were performed with the Gaussian programme package: Gaussian 94, Revision D.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. 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. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian, Pittsburgh, PA, 1995.
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Gaussian 94, Revision D.3
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
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10
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0347553328
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-
note
-
All stated energies, except for MP4 single point calculations, include the zero-point vibrational energies.
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12
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84984216665
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Fusser, G.5
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14
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0042671056
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Maier, G.1
Reisenauer, H.P.2
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84985560470
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b) G. Maier, H. P. Reisenauer, Angew. Chem. 1986, 98, 829-831; Angew. Chem. Int. Ed. Engl. 1986, 25, 819-822.
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0032515435
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Senzlober, M.5
Bürger, H.6
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18
-
-
0347553327
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-
note
-
The basis set used for the calculation of the complex 2·Xe (LANL2DZ) leads to a large deviation of the calculated structure of 2 compared to the calculations performed with a 6-311 + G(d,p) basis set (e.g. the N-C-N angle varies from 135.5° for the LANL2DZ basis set to 145.5° for the 6-311 + G(d,p) basis set).
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21
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84986976936
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K. Friedrich, H.-J. Gallmeier, H.-G. Fritz, J. Prakt. Chem. 1994, 356, 145-149.
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0005982602
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W. L. Magee, C. B. Rao, J. Glinka, H. Hui, T. J. Amick, D. Fiscus, S. Kakodkar, M. Nair, H. Shechter, J. Org. Chem. 1987, 52, 5538-5548.
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Magee, W.L.1
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Glinka, J.3
Hui, H.4
Amick, T.J.5
Fiscus, D.6
Kakodkar, S.7
Nair, M.8
Shechter, H.9
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