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Our findings represent a significant step toward the understanding of the behavior of iodine compounds at extreme conditions.For the first time, this work reports an analysis of the performance of Density Functional methods for studying acid gas capture (CO2 and SO2) by ionic liquids (ILs). The considered functionals were selected as representatives of the available families pure GGA (PBE and BLYP), hybrid (PBE0 and B3LYP), hybrid meta-GGA (M06, M06-2X and M06-HF), long range corrected (LC-PBEPBE, CAM-B3LYP, ωB97X) and disp