DFT simulation data in terms of binding energy of H₂ interaction with n-octane and different types of IL.

Sample	Binding energy (uncorrected) kJ mol−1	BSSE correction factor	Binding energy (corrected) kJ mol−1
n-Octane	0.029	0.004	0.033
[(CH3)4N]Cl	−3.77	0.321	−3.449
[BMIM]BF4	−2.64	0.378	−2.262
[(n-C8H17)(C4H9)3P]Br	−2.75	0.091	−2.659
[EMIM]AlCl4	−1.19	0.366	−0.824