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It should be mentioned that recent calculations on alkali cation-benzene complexes showed that the difference between the interaction energy obtained by very large basis set and that obtained with a medium size basis set could be as large as 1-4 kcal/mol. Thus, interaction energies obtained using our finally chosen method, MP2/6-311++g(2d,2p)//MP2/6-31+g*, may also have an error of 1-4 kcal/mol. For more, see Feller, D.; Dixon, D.A.; Nicholas, J.B. J. Phys. Chem. A 2000, 104, 11414.
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34
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0011915982
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note
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4.
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35
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0011915829
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note
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4·dR. Because the M-centroid distance is roughly the same when M is the same, the counterion effects should correlate with R.
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36
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0011915398
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note
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We thank one of the reviewers for pointing out this important problem.
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