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8,9 a slightly more stable geometry of cyclopropylcarbinyl radical was obtained at UHF/6-31G* level of theory, whereas, at the same level of theory, the same geometries for transition-state and ring opening product were obtained. The single-point energies of product at both MP2/6-31G* and PMP2/6-31G* levels of theory differ somewhat from the data in those papers, with our data being more consistent with those in ref 10.
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Values for the trans-isomer are very similar: barriers, 4.2 kcal/ mol (distal) and 6.8 kcal/mol (proximal); heat of reaction, -6.7 kcal/ mol for both
-
Values for the trans-isomer are very similar: barriers, 4.2 kcal/ mol (distal) and 6.8 kcal/mol (proximal); heat of reaction, -6.7 kcal/ mol for both.
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