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note
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A more complete table appears in the Supporting Information.
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37
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1842371320
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note
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Complete geometries for the endo and exo transition states are included in Supporting Information.
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39
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1842377873
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note
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Single point AM1 with 3 × 3 CI with the closed shell SCF wave function (CI = 2 in AMPAC) lowers the activations energies by about 1 kcal/mol without changing the endo/exo selectivities. Optimization with this option did not converge.
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40
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1842300260
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note
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The details of the AM1 results appear in the expanded tables of the Supporting Information.
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42
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1842411714
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Details appear in the expanded tables of the Supporting Information.
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The detailed results of these calculations are summarized in the Supporting Information.
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