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The standard, deviation in the absolute differences for O8=C2C3-C4, C2-C3-C4-C5, and C3-C4-C5=O7 dihedral angles determined with MM3 and DFT were 13.2, 12.6, and 7.9°, respectively.
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Full optimization at the MP2 level lowered the energy of 1 by only 1.89 kcal/mol. Even smaller energy lowering was found on optimization of 2-4.
-
Full optimization at the MP2 level lowered the energy of 1 by only 1.89 kcal/mol. Even smaller energy lowering was found on optimization of 2-4.
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