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Numerous exploratory computations at various theoretical levels: B3LYP/6-311+G(3df,2p), M052X/6-311+G(d,p), and MP2/6-31G(d) were generally consistent with the B3LYP/6-311+G(d,p) data reported in this paper. See the Supporting Information for further details
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Numerous exploratory computations at various theoretical levels: B3LYP/6-311+G(3df,2p), M052X/6-311+G(d,p), and MP2/6-31G(d) were generally consistent with the B3LYP/6-311+G(d,p) data reported in this paper. See the Supporting Information for further details.
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6
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1Cl dihedral angle, which was constrained incrementially in 10° steps from the 75° in 5 to the 175° in 7. The resulting, partially optimized intermediate geometries are given in the Supporting Information.
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