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75 on terminal oxygens calculated by the SM5 module of HONDO 2002 are typically smaller than the electrostatic potential-derived charges (e.g., 40% smaller in the case of the nitrate ion). However, using these charges in eq 1 makes the oxygen radius in the nitrate ion just 0.06 Å larger, and we find that reducing the nitrogen radius by just 0.07 Å regains agreement of the calculated solvation energy with experiment. Therefore, we conclude that the unique characteristics of our protocol are a result of relating cavity radii to atomic charges and not the charge scheme used for deriving the atomic charges.
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Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. J. Chem. Phys. 1999, 111, 885. Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 1998, 102, 1820.
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Li, J.1
Zhu, T.2
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Truhlar, D.G.4
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92
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0000958036
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Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. J. Chem. Phys. 1999, 111, 885. Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 1998, 102, 1820.
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Li, J.1
Zhu, T.2
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Truhlar, D.G.4
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93
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0037116496
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While this work was in progress, a similar plot appeared in print: Hay, B. P.; Dixon, D. A.; Bryan, J. C.; Moyer, B. A. J. Am. Chem. Soc. 2002, 124, 182.
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, vol.124
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Hay, B.P.1
Dixon, D.A.2
Bryan, J.C.3
Moyer, B.A.4
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94
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0000151093
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Ebner, C.; Sansone, R.; Probst, M. Int. J. Quantum Chem. 1998, 70, 877.
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Int. J. Quantum Chem.
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Ebner, C.1
Sansone, R.2
Probst, M.3
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95
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0037039404
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Wang, X. B.; Yang, X.; Wang, L. S.; Nicholas, J. B. J. Chem. Phys. 2002, 116, 561.
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Wang, X.B.1
Yang, X.2
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96
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0041803877
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note
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3 reproduces approximately the electrostatic solvation free energy of the nitrate ion in water. This contour is ∼1.6 Å from N above the molecular plane and ∼1.6 Å from O in the molecular plane compared to 2.4 and 1.52 Å, respectively, by our fitting procedure (Table 1). This contour is also less than ∼1.7 Å from N to the nearest critical points in the region above the molecular plane.
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