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(a) Brandt, P.; Norrby, P. -O. Unpublished data. The force field parameters were refined to reproduce B3LYP geometries and mass-weighted cartesian Hessian data, where the eigenvalue of the mode corresponding to the reaction coordinate had been modified to a large positive value. For details of the Q2MM method, see: (b) Norrby P.-O., Brandt P., Rein T. J. Org. Chem. 64:1999;5845 (c) Norrby P.-O. J. Mol. Struct.-Theochem. 506:2000;9 (d) Jensen F., Norrby P.-O. Theor. Chem. Acc. 109:2003;1-7.
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(a) Brandt, P.; Norrby, P. -O. Unpublished data. The force field parameters were refined to reproduce B3LYP geometries and mass-weighted cartesian Hessian data, where the eigenvalue of the mode corresponding to the reaction coordinate had been modified to a large positive value. For details of the Q2MM method, see: (b) Norrby P.-O., Brandt P., Rein T. J. Org. Chem. 64:1999;5845 (c) Norrby P.-O. J. Mol. Struct.-Theochem. 506:2000;9 (d) Jensen F., Norrby P.-O. Theor. Chem. Acc. 109:2003;1-7.
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