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Rappé, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard W.A. III4
Skiff, W.M.5
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79
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84873055189
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John Wiley & Sons: New York
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(a) Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory, John Wiley & Sons: New York, 1986.
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(1986)
Ab Initio Molecular Orbital Theory
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Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
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84
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0028228418
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(b) Dunitz, J. D. Science 1994, 264, 670.
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(1994)
Science
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, pp. 670
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Dunitz, J.D.1
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86
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85037511118
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note
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rot throughout the slow growth simulation.
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-
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87
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85037515371
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-
note
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Unfortunately, constrained QM/MM frequency calculations at the capture transition states of 2 and 3 could not be performed. Therefore, we have not estimated the free energy barrier of capture from frequency calcultions of models 2 and 3.
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-
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88
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85037514455
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The exception here is that the multiple time step procedure was not applied
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The exception here is that the multiple time step procedure was not applied.
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-
-
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89
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85037515598
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With mass rescaling the ficticious time scale is equivalent to approximately 1.5 ps
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With mass rescaling the ficticious time scale is equivalent to approximately 1.5 ps.
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91
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84961980743
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Klamt, A.; Schuurmann, G. J. Chem. Soc., Perkin Trans. 1993, 2, 799.
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(1993)
J. Chem. Soc., Perkin Trans.
, vol.2
, pp. 799
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Klamt, A.1
Schuurmann, G.2
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93
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85037500571
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note
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COSMO calculations have been performed on the pure QM model 1, using the gas-phase optimized structures of the π-complex, ethene and the metal alkyl complexes. Since, the cavitation free energy has not been considered, the value given (2.7 kcal/mol) is a high estimate.
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