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26
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85033819574
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The "Precise" keyword increases the requirement for convergence within the geometry optimization by a factor of 100
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The "Precise" keyword increases the requirement for convergence within the geometry optimization by a factor of 100.
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30
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85033805305
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AH calculations were performed on a CAChe Worksystem (CAChe Scientific, Beaverton, OR) running version 3.7
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AH calculations were performed on a CAChe Worksystem (CAChe Scientific, Beaverton, OR) running version 3.7.
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32
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84984153757
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Kurtz, H.A.1
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Dieter, K.M.3
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33
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85033805314
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μτ the magnitude of β along the direction of the permanent dipole moment
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μτ the magnitude of β along the direction of the permanent dipole moment.
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34
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85033818950
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The values of α calculated for compounds I-V were found to be independent of the computational technique, while those for β varied by as much as 1.9% but had an average difference of only 1.2%
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The values of α calculated for compounds I-V were found to be independent of the computational technique, while those for β varied by as much as 1.9% but had an average difference of only 1.2%.
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35
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85033810945
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A full list of the optimized bond lengths and bond angles, both in vacuo and in simulated DMSO, is available as supporting information
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A full list of the optimized bond lengths and bond angles, both in vacuo and in simulated DMSO, is available as supporting information.
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36
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0142089164
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Singer, K. D.; Sohn, J. E., King, L. A.; Gordon, H. M.; Katz, H. E.; Dirk, C. W. J. Opt. Soc. Am. B 1989, 6, 1339.
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J. Opt. Soc. Am. B
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Singer, K.D.1
Sohn, J.E.2
King, L.A.3
Gordon, H.M.4
Katz, H.E.5
Dirk, C.W.6
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39
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85033818385
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Due to the hygroscopic nature of DMSO the value of ∈, measured at 25°C, depends on the concentration of contaminating water. The value of ∈ = 45 was obtained from ref 32, while ref 10 reports a value of 46.5
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Due to the hygroscopic nature of DMSO the value of ∈, measured at 25°C, depends on the concentration of contaminating water. The value of ∈ = 45 was obtained from ref 32, while ref 10 reports a value of 46.5.
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