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Calculated ion mobilities of n-alkanes (clustered with one water molecule) in comparison with experimental values (all in cm2V−1s−1). Experimental values taken from [25].
| Substance | Exp. | Mulliken | MK | Hirshfeld |
|---|---|---|---|---|
| Hexane | 1.92 | 1.67 | 1.84 | 1.83 |
| Heptane | 1.81 | 1.52 | 1.72 | 1.72 |
| Octane | 1.71 | 1.52 | 1.73 | 1.75 |
| Nonane | 1.62 | 1.44 | 1.63 | 1.64 |
| Decane | 1.53 | 1.48 | 1.56 | 1.56 |
| MUE (%) | 10.9 | 2.5 | 3.0 |
