Comparison of Experimental and Calculated Ion Mobilities of Small Molecules in Air

Table 2

Calculated ion mobilities of n-alkanes (clustered with one water molecule) in comparison with experimental values (all in ). 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