. 2018 Dec 21;3(12):18039–18051. doi: 10.1021/acsomega.8b02163

Table 4. Calculated Partial Charges (in au) of ([BMIm]⁺[X]⁻) ILs in Gas Phase and for the ([BMIm]⁺[X]⁻)@Au(111) Surface.

		ILs (in gas phase)			ILs@Au(111) surface
[BMIm]⁺[X^–] where X=		[BMIm]⁺	[X]⁻	total charge of IL	[BMIm]⁺	[X^–]	total charge of IL	total charge of the Au(111) surface
Cl	Mulliken	0.76	–0.76	0	0.94	–0.32	0.62	–0.62
	Hirshfeld	0.53	–0.53	0	0.86	0.17	1.02	–1.02
	Löwdin	0.49	–0.49	0	1.38	0.73	2.11	–2.11
	Mulliken	0.88	–0.88	0	0.96	–0.49	0.46	–0.46
DCA	Hirshfeld	0.69	–0.69	0	0.87	–0.27	0.62	–0.62
	Löwdin	0.67	–0.67	0	1.47	0.35	1.82	–1.82
	Mulliken	0.73	–0.73	0	0.87	–0.68	0.19	–0.19
HCOO	Hirshfeld	0.72	–0.72	0	0.83	–0.64	0.19	–0.19
	Löwdin	0.42	–0.42	0	0.57	–0.41	0.16	–0.16
	Mulliken	0.88	–0.88	0	0.99	–0.90	0.09	–0.09
BF₄	Hirshfeld	0.97	–0.97	0	1.01	–0.95	0.06	–0.06
	Löwdin	0.56	–0.56	0	1.23	–0.67	0.56	–0.56
	Mulliken	0.90	–0.90	0	0.96	–0.96	0.06	–0.06
PF₆	Hirshfeld	0.98	–0.98	0	0.90	–0.67	0.23	–0.23
	Löwdin	0.56	–0.56	0	1.09	–0.57	0.52	–0.52
	Mulliken	0.82	–0.82	0	0.93	–0.70	0.23	–0.23
CH₃SO₃	Hirshfeld	0.82	–0.82	0	0.90	–0.67	0.23	–0.23
	Löwdin	0.48	–0.48	0	0.92	–0.42	0.50	–0.50
	Mulliken	0.89	–0.89	0	1.02	–0.85	0.17	–0.17
OTF	Hirshfeld	0.87	–0.87	0	0.97	–0.83	0.14	–0.14
	Löwdin	0.55	–0.55	0	1.22	–0.56	0.66	–0.66
	Mulliken	0.88	–0.88	0	0.96	–0.92	0.05	–0.05
TFSA	Hirshfeld	0.90	–0.90	0	0.95	–0.90	0.05	–0.05
TFSA	Löwdin	0.42	–0.42	0	0.90	–0.55	–0.34	–0.34

Table 4. Calculated Partial Charges (in au) of ([BMIm]+[X]−) ILs in Gas Phase and for the ([BMIm]+[X]−)@Au(111) Surface.