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Test calculations were performed to check the accuracy of the interpolation by optimizing the (67.5, 0), (67.5, 22.5), and (0, 67.5) structures. The computed energies (8.43, 7.64, and 0.95 kcal/mol. respectively) differ by at most 0.1 kcal/mol from the interpolated values (8.32, 7.59, and 0.89 kcal/mol, respectively).
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27844480655
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note
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2)L complexes, the activation enthalpy being equal to 11.5 kcal/mol for L = pyridine (ref 6b).
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