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1
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0001260843
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a) G. B. Kistiakowsky, J. R. Ruhoff, H. A. Smith, W. E. Vaughan, J. Am. Chem. Soc. 1936, 58, 146;
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Kistiakowsky, G.B.1
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3
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0001024386
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c) J. B. Conn, G. B. Kistiakowsky, E. A. Smith, J. Am. Chem. Soc. 1939, 61, 1868;
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Conn, J.B.1
Kistiakowsky, G.B.2
Smith, E.A.3
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5
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20644462899
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note
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The energy values shown in Equations (1)-(6) were taken from reference [4].
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6
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0141631465
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a) D. W. Rogers, N. Matsunaga, A. A. Zavitsas, F. J. McLafferty, J. F. Liebman, Org. Lett. 2003, 5, 2373;
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Rogers, D.W.1
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Zavitsas, A.A.3
McLafferty, F.J.4
Liebman, J.F.5
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7
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5444234965
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b) D. W. Rogers, M. Matsunaga, F. J. McLafferty, A. A. Zavitsas, J. F. Liebman, J. Org. Chem. 2004, 69, 7143.
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Rogers, D.W.1
Matsunaga, M.2
McLafferty, F.J.3
Zavitsas, A.A.4
Liebman, J.F.5
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8
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9344264061
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P. D. Jarowski, M. D. Wodrich, C S. Wannere, P. von R. Schleyer, K. N. Houk, J. Am. Chem. Soc. 2004, 126, 15 036.
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Jarowski, P.D.1
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Wannere, C.S.3
Schleyer, P.V.R.4
Houk, K.N.5
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17
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4344692014
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e) Y. Mo, W. Wu, L. Song, M. Lin, Q. Zhang, J. Gao, Angew. Chem. 2004, 116, 2020;
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Mo, Y.1
Wu, W.2
Song, L.3
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Zhang, Q.5
Gao, J.6
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19
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20644449585
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personal communication
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-1 in ref. [4] is a typographical error (P. von R. Schleyer, personal communication).
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Schleyer, P.V.R.1
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22
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9344236839
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c) L. Pauling, H. D. Springall, K. Palmer, J. Am. Chem. Soc. 1939, 61, 928;
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Pauling, L.1
Springall, H.D.2
Palmer, K.3
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32
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20644438873
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b) G. te Velde, F. M. Bickelhaupt, E. J. Baerends, S. J. A. van Gisbergen, C. Fonseca Guerra, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931;
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Te Velde, G.1
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Baerends, E.J.3
Van Gisbergen, S.J.A.4
Fonseca Guerra, C.5
Snijders, J.G.6
Ziegler, T.7
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36
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15044357417
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b) A. Kovács, C. Esterhuysen, G. Frenking, Chem. Eur. J. 2005, 11, 1813.
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Kovács, A.1
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Frenking, G.3
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37
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0037509929
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G. Frenking, K. Wichmann, N. Fröhlich, C. Loschen, M. Lein, J. Frunzke, V. M. Rayón, Coord. Chem. Rev. 2003, 238-239, 55.
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Frenking, G.1
Wichmann, K.2
Fröhlich, N.3
Loschen, C.4
Lein, M.5
Frunzke, J.6
Rayón, V.M.7
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38
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20644471474
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ref. [10a]
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The EDA calculations were performed using the program package ADF: a) ref. [10a];
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39
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20644465506
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ref. [10b]
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b) ref. [10b];
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40
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4243553426
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The calculations were carried out at the BP86 level: c) A. D. Becke, Phys. Rev. A 1988, 38, 3098;
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(1988)
Phys. Rev. A
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Becke, A.D.1
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42
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49049148107
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The basis sets used have TZ2P quality and uncontracted Slater-type orbitals (STOs) served as basis functions: e) J. G. Snijders, E. J. Baerends, P. Vernooijs, At. Data Nucl. Data Tables 1982, 26, 483;
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At. Data Nucl. Data Tables
, vol.26
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Snijders, J.G.1
Baerends, E.J.2
Vernooijs, P.3
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43
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0003990093
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Vrije Universiteit Amsterdam, The Netherlands, Internal Report (in Dutch)
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An auxiliary set of s, p, d, f and g STOs was used to fit the molecular densities and to represent the Coulomb and exchange potentials accurately in each SCF cycle: f) J. Krijn, E. J. Baerends, Fit Functions in the HFS-Method, Vrije Universiteit Amsterdam, The Netherlands, 1984, Internal Report (in Dutch).
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(1984)
Fit Functions in the HFS-Method
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Krijn, J.1
Baerends, E.J.2
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44
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20644433429
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note
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orb.
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