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

Table 2. Calculated Adsorption Energies (E_ads, in kcal/mol) and Distances (in Å) between the Cation and Anion of the ILs@Au(111) Surface ([BMIm]⁺[X]⁻@Au(111)) Using PBE and PBE+D3 Methods^a.

	PBE/TZVP	PBE+D3/TZVP	PBE+D3/TZV2P^b	PBE+D3/ TZVP	PBE+D3/6-311++G**
[BMIm]⁺[X]⁻ where X=	E_ads	E_ads	E_ads	D_ads	D_gp
Cl	–23.99	–81.78	–71.23	2.56	1.94
DCA = (CN)₂N	–13.08	–78.06	–70.62	1.95	2.27
HCOO	5.04	–19.26	–22.38	1.76	1.57
BF₄	14.42	–41.49	–24.40	2.20	2.10
PF₆	7.11	–46.57	–27.82	2.01	2.16
CH₃SO₃	2.87	–8.41	–17.32	1.92	1.93
OTF = CF₃SO₃	6.60	–40.98	–27.38	2.27	2.03
TFSA = (CF₃SO₂)₂N	133.13	–28.58	–38.38	2.11	1.97

The PBE+D3 computations were done using the PBE/TZVP optimized geometry. D_gp and D_ads (in Å) are the intermonomer distances between the anion and the cation for [BMIm]⁺···[X]⁻ in gas phase and when the same moiety is adsorbed at the Au(111) surface, respectively.

E_ads calculated from PBE+D3/TZVP geometries for the TZV2P basis set (consider only for IL).

Table 2. Calculated Adsorption Energies (Eads, in kcal/mol) and Distances (in Å) between the Cation and Anion of the ILs@Au(111) Surface ([BMIm]+[X]−@Au(111)) Using PBE and PBE+D3 Methodsa.

Table 2. Calculated Adsorption Energies (E_ads, in kcal/mol) and Distances (in Å) between the Cation and Anion of the ILs@Au(111) Surface ([BMIm]⁺[X]⁻@Au(111)) Using PBE and PBE+D3 Methods^a.