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For an overview see (a) M. Dolg, Encyclopedia of Computational Chemistry, Wiley, New York, 1998, p 1478. (b) M. Dolg, P. Fulde, Chem. Eur. J. 4 (1988) 200. © S. Di Bella, G. Lanza, I.L. Fragala, T.J. Marks, Organometallics 15 (1996) 3985. (d) S.G. Wang, W.H.E. Schwarz, J. Phys. Chem. 99 (1995) 11687. (e) C. Heinemann, H.H. Cornehl, D. Schröder, M. Dolg, H. Schwarz, Inorg. Chem. 35 (1996) 2463. (f) S.G. Wang, D.K. Pan, W.H.E. Schwarz, J. Chem. Phys. 102 (1995) 9296. (g) N. Kaltsoyarmis, BE Burston, J. Organom. Chem. 528 (1997) 19. (h) J.C. Culberson, P. Knappe, N. Rösch, M.C. Zerner, Theor. Chim. Acta 71 (1987) 21. (i) T.R. Cundari, L.C. Saunders, J. Chem. Inf. Comput. Sci. 38 (1998) 523.
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For an overview see (a) M. Dolg, Encyclopedia of Computational Chemistry, Wiley, New York, 1998, p 1478. (b) M. Dolg, P. Fulde, Chem. Eur. J. 4 (1988) 200. © S. Di Bella, G. Lanza, I.L. Fragala, T.J. Marks, Organometallics 15 (1996) 3985. (d) S.G. Wang, W.H.E. Schwarz, J. Phys. Chem. 99 (1995) 11687. (e) C. Heinemann, H.H. Cornehl, D. Schröder, M. Dolg, H. Schwarz, Inorg. Chem. 35 (1996) 2463. (f) S.G. Wang, D.K. Pan, W.H.E. Schwarz, J. Chem. Phys. 102 (1995) 9296. (g) N. Kaltsoyarmis, BE Burston, J. Organom. Chem. 528 (1997) 19. (h) J.C. Culberson, P. Knappe, N. Rösch, M.C. Zerner, Theor. Chim. Acta 71 (1987) 21. (i) T.R. Cundari, L.C. Saunders, J. Chem. Inf. Comput. Sci. 38 (1998) 523.
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For an overview see (a) M. Dolg, Encyclopedia of Computational Chemistry, Wiley, New York, 1998, p 1478. (b) M. Dolg, P. Fulde, Chem. Eur. J. 4 (1988) 200. © S. Di Bella, G. Lanza, I.L. Fragala, T.J. Marks, Organometallics 15 (1996) 3985. (d) S.G. Wang, W.H.E. Schwarz, J. Phys. Chem. 99 (1995) 11687. (e) C. Heinemann, H.H. Cornehl, D. Schröder, M. Dolg, H. Schwarz, Inorg. Chem. 35 (1996) 2463. (f) S.G. Wang, D.K. Pan, W.H.E. Schwarz, J. Chem. Phys. 102 (1995) 9296. (g) N. Kaltsoyarmis, BE Burston, J. Organom. Chem. 528 (1997) 19. (h) J.C. Culberson, P. Knappe, N. Rösch, M.C. Zerner, Theor. Chim. Acta 71 (1987) 21. (i) T.R. Cundari, L.C. Saunders, J. Chem. Inf. Comput. Sci. 38 (1998) 523.
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(d)
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For an overview see (a) M. Dolg, Encyclopedia of Computational Chemistry, Wiley, New York, 1998, p 1478. (b) M. Dolg, P. Fulde, Chem. Eur. J. 4 (1988) 200. © S. Di Bella, G. Lanza, I.L. Fragala, T.J. Marks, Organometallics 15 (1996) 3985. (d) S.G. Wang, W.H.E. Schwarz, J. Phys. Chem. 99 (1995) 11687. (e) C. Heinemann, H.H. Cornehl, D. Schröder, M. Dolg, H. Schwarz, Inorg. Chem. 35 (1996) 2463. (f) S.G. Wang, D.K. Pan, W.H.E. Schwarz, J. Chem. Phys. 102 (1995) 9296. (g) N. Kaltsoyarmis, BE Burston, J. Organom. Chem. 528 (1997) 19. (h) J.C. Culberson, P. Knappe, N. Rösch, M.C. Zerner, Theor. Chim. Acta 71 (1987) 21. (i) T.R. Cundari, L.C. Saunders, J. Chem. Inf. Comput. Sci. 38 (1998) 523.
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For an overview see (a) M. Dolg, Encyclopedia of Computational Chemistry, Wiley, New York, 1998, p 1478. (b) M. Dolg, P. Fulde, Chem. Eur. J. 4 (1988) 200. © S. Di Bella, G. Lanza, I.L. Fragala, T.J. Marks, Organometallics 15 (1996) 3985. (d) S.G. Wang, W.H.E. Schwarz, J. Phys. Chem. 99 (1995) 11687. (e) C. Heinemann, H.H. Cornehl, D. Schröder, M. Dolg, H. Schwarz, Inorg. Chem. 35 (1996) 2463. (f) S.G. Wang, D.K. Pan, W.H.E. Schwarz, J. Chem. Phys. 102 (1995) 9296. (g) N. Kaltsoyarmis, BE Burston, J. Organom. Chem. 528 (1997) 19. (h) J.C. Culberson, P. Knappe, N. Rösch, M.C. Zerner, Theor. Chim. Acta 71 (1987) 21. (i) T.R. Cundari, L.C. Saunders, J. Chem. Inf. Comput. Sci. 38 (1998) 523.
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For an overview see (a) M. Dolg, Encyclopedia of Computational Chemistry, Wiley, New York, 1998, p 1478. (b) M. Dolg, P. Fulde, Chem. Eur. J. 4 (1988) 200. © S. Di Bella, G. Lanza, I.L. Fragala, T.J. Marks, Organometallics 15 (1996) 3985. (d) S.G. Wang, W.H.E. Schwarz, J. Phys. Chem. 99 (1995) 11687. (e) C. Heinemann, H.H. Cornehl, D. Schröder, M. Dolg, H. Schwarz, Inorg. Chem. 35 (1996) 2463. (f) S.G. Wang, D.K. Pan, W.H.E. Schwarz, J. Chem. Phys. 102 (1995) 9296. (g) N. Kaltsoyarmis, BE Burston, J. Organom. Chem. 528 (1997) 19. (h) J.C. Culberson, P. Knappe, N. Rösch, M.C. Zerner, Theor. Chim. Acta 71 (1987) 21. (i) T.R. Cundari, L.C. Saunders, J. Chem. Inf. Comput. Sci. 38 (1998) 523.
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For an overview see (a) M. Dolg, Encyclopedia of Computational Chemistry, Wiley, New York, 1998, p 1478. (b) M. Dolg, P. Fulde, Chem. Eur. J. 4 (1988) 200. © S. Di Bella, G. Lanza, I.L. Fragala, T.J. Marks, Organometallics 15 (1996) 3985. (d) S.G. Wang, W.H.E. Schwarz, J. Phys. Chem. 99 (1995) 11687. (e) C. Heinemann, H.H. Cornehl, D. Schröder, M. Dolg, H. Schwarz, Inorg. Chem. 35 (1996) 2463. (f) S.G. Wang, D.K. Pan, W.H.E. Schwarz, J. Chem. Phys. 102 (1995) 9296. (g) N. Kaltsoyarmis, BE Burston, J. Organom. Chem. 528 (1997) 19. (h) J.C. Culberson, P. Knappe, N. Rösch, M.C. Zerner, Theor. Chim. Acta 71 (1987) 21. (i) T.R. Cundari, L.C. Saunders, J. Chem. Inf. Comput. Sci. 38 (1998) 523.
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For an overview see (a) M. Dolg, Encyclopedia of Computational Chemistry, Wiley, New York, 1998, p 1478. (b) M. Dolg, P. Fulde, Chem. Eur. J. 4 (1988) 200. © S. Di Bella, G. Lanza, I.L. Fragala, T.J. Marks, Organometallics 15 (1996) 3985. (d) S.G. Wang, W.H.E. Schwarz, J. Phys. Chem. 99 (1995) 11687. (e) C. Heinemann, H.H. Cornehl, D. Schröder, M. Dolg, H. Schwarz, Inorg. Chem. 35 (1996) 2463. (f) S.G. Wang, D.K. Pan, W.H.E. Schwarz, J. Chem. Phys. 102 (1995) 9296. (g) N. Kaltsoyarmis, BE Burston, J. Organom. Chem. 528 (1997) 19. (h) J.C. Culberson, P. Knappe, N. Rösch, M.C. Zerner, Theor. Chim. Acta 71 (1987) 21. (i) T.R. Cundari, L.C. Saunders, J. Chem. Inf. Comput. Sci. 38 (1998) 523.
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For an overview see (a) M. Dolg, Encyclopedia of Computational Chemistry, Wiley, New York, 1998, p 1478. (b) M. Dolg, P. Fulde, Chem. Eur. J. 4 (1988) 200. © S. Di Bella, G. Lanza, I.L. Fragala, T.J. Marks, Organometallics 15 (1996) 3985. (d) S.G. Wang, W.H.E. Schwarz, J. Phys. Chem. 99 (1995) 11687. (e) C. Heinemann, H.H. Cornehl, D. Schröder, M. Dolg, H. Schwarz, Inorg. Chem. 35 (1996) 2463. (f) S.G. Wang, D.K. Pan, W.H.E. Schwarz, J. Chem. Phys. 102 (1995) 9296. (g) N. Kaltsoyarmis, BE Burston, J. Organom. Chem. 528 (1997) 19. (h) J.C. Culberson, P. Knappe, N. Rösch, M.C. Zerner, Theor. Chim. Acta 71 (1987) 21. (i) T.R. Cundari, L.C. Saunders, J. Chem. Inf. Comput. Sci. 38 (1998) 523.
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© The CDA calculations were carried out with the program CDA 2. 1 Phillips-Universitdt Marburg
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© The CDA calculations were carried out with the program CDA 2. 1: S. Dapprich, G. Frenking, Phillips-Universitdt Marburg, 1994.
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84992266060
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Although possible, we do not think that this behavior is the result of a fortuitous cancellation of errors of the BF and DFT method
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Although possible, we do not think that this behavior is the result of a fortuitous cancellation of errors of the BF and DFT method.
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