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copyright© 1991-1998 by Wavefunction, Inc.
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f = 39.643, 42.261, 40.033, 43.321 kcal/mol for Z-1 endo, Z-1 exo, E-1 endo, and E-1 exo TS, respectively). Single point energy RHF/3-21G(*) ab initio calculations (E = -605534.984, -605529.185, -605534.892, -605527.097 kcal/mol for Z-1 endo, Z-1 exo, E-1 endo, and E-1 exo TS, respectively) were carried out using the transition state geometries obtained at the RHF/AM1 level.
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