. Author manuscript; available in PMC: 2022 Nov 14.

Published in final edited form as: J Chem Phys. 2008 Jun 14;128(22):224503. doi: 10.1063/1.2929848

Table I.

Parametrization of the partial charges of the cation 1-ethyl-3-methyl-imidazolium. Set A and B corresponds to Ref. 28 and Ref. 21 respectively. The partial charges of $N {(CN)}_{2}^{-}$ are taken from Ref. 36. The corresponding atom labels are depicted in Fig. 1.

	atom label	Set A q_α	Set B q_α
methyl	C6	-0.17	0.124
	H4	0.13	0.064
	H5	0.13	0.064
	H6	0.13	0.064
midazolium	N1	0.15	-0.267
	C2	-0.11	0.407
	N3	0.15	-0.267
	C4	-0.13	0.105
	C5	-0.13	0.105
	H1	0.21	0.097
	H2	0.21	0.094
	H3	0.21	0.094
ethyl	C7	-0.17	0.13
	H7	0.13	0.055
	H8	0.13	0.055
	C8	-0.14	-0.059
	H9	0.09	0.045
	H10	0.09	0.045
	H11	0.09	0.045
dicyanoamide	N1	-0.699	-0.699
	N1’	-0.699	-0.699
	C1	0.514	0.514
	C1’	0.514	0.514
	N2	-0.630	-0.630