Table 1. Calculated BSSE-Corrected Binding Energies (BEs, in kcal/mol) of Various ILs ([BMIm]+[X]−) at the PBE/6-311++G** Levela.
| BEs |
|||
|---|---|---|---|
| [BMIm]+[X]− where X= | PBE | PBE+D3b | distance (Å) |
| Cl | –95.29 | –96.96 | 1.94 |
| DCA = (CN)2N | –81.90 | –85.03 | 2.27 |
| HCOO | –101.74 | –103.80 | 1.58 |
| BF4 | –85.55 | –89.21 | 2.10 |
| PF6 | –79.72 | –84.30 | 2.16 |
| CH3SO3 | –93.30 | –97.80 | 1.93 |
| OTF = CF3SO3 | –82.49 | –87.25 | 2.03 |
| TFSA = (CF3SO2)2N | –77.24 | –83.65 | 1.98 |
a
Interionic distances (in Å) are also provided.
b
With dispersion using optimized geometries from the PBE/6-311++G** method.