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All mobilities calculated in this paper are for the PWB-optimized geometries. This marginally differs from Ref. 20, where we had used the average between PWB and BLYP structures. This change has been made because PWB produces by far the best agreement with the measured dissociation energies and fragmentation pathways (Ref. 48).
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76
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85052417409
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n calculated here and in Ref. 20 are mostly due not to a different method of mobility calculations, but to a marginally different method of geometry optimization (Ref. 72).
-
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77
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note
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This does not imply that the trajectory calculations are of little extra value in the analysis of mobility measurements for ions with large interatomic distances. It is always better to make the structural assignments of features resolved in these measurements on the basis of a set of mobilities at different temperatures, rather than a single value. Modeling the dependence of mobility on temperature requires the trajectory calculations. They are also needed to account for the spatial distribution of ionic charge. which has proved to be important for the mobilities at low temperatures (Ref. 20).
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79
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7 measured (Ref. 47) at 295 K.
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