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1842284284
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note
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(b) A similar analysis of the CI wave function for 1,3-methyl migration of 1-butene shows relatively large contribution from the HOMOLUMO doubly excited configuration (the coefficient of 0.14 for both transition states with retention and inversion of configuration), while the contribution from singly excited configurations is negligibly small (the coefficient of 0.04 only for the transition state with inversion which has extremely higher activation barrier than the other transition states calculated in this paper). Thus, transition structures for the 1,3-methyl migration can be considered as well-describable by a single determinant wave function.
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17
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0001418152
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1842275506
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Detailed geometrical parameters are given in Supporting Information
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Detailed geometrical parameters are given in Supporting Information.
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