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† geometries, a complete basis set explanation based on a MP2/6-311++G(3df,2p) calculation, and higher order corrections based on MP4(SDQ)/6-31+G(2d,p) and QCISD(T)/6-31+G. It also includes correction for the zero-point energy and a higher order correction. The latter will cancel in all the comparisons in this study.
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note
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More detailed structural data are available in the supporting information.
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note
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The potential function obtained in this case was V (kcal/mol) = 2.1800 + 0.6665 cos θ + 0.2425 cos 2θ + 1.862 cos 3θ + 0.1747 cos 4θ + 0.1877 cos 5θ + 0.1668 cos 6θ + 1.1076 cos 7θ + 0.0804 cos 8θ + 0.0311 cos 9θ + 0.254 cos 10θ + 0.0160 cos 11θ.
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