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85153015615
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note
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Total energies of 2 at the B3LYP/6-31G level of theory: (R,R) form E = -2232.01515442 H, meso form E = -2232.00828043 H.
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32
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85153012632
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note
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The negative sign of the torsion angle can be ignored in this context, since it only describes the clockwise or anticlockwise twist about the three connected bonds.
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