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In the present study, the conversion performance of hydrogen sulfide (H₂S) to elemental sulfur in ionic-liquid-incorporated transition metals (ILTMs) is predicted using a conductor-like screening model for realistic solvents (COSMO-RS). The predictions were made via the establishment of a correlation between the conversion performance and solubility of H₂S in ionic liquids (ILs). All molecules involved were optimized at the DFT/TZVP/M06 computational level and imported on the COSMOtherm program at equimolar conditions. For validation purposes, the solubility of ILs was predicted at 1 bar pressure. Simple regression analysis was used to establish a relationship between the solubility and conversion performance of H₂S. The results indicate that the solubility prediction of ILs is accurate (R² = 93.40%) with a <i>p</i>-value of 0.0000000777. Additionally, the conversion performance is generally found to be dependent on the solubility value. Furthermore, 1-butyl-3-methylimidazolium chloride [bmim][Cl] was chosen as the base IL for incorporating the transition metal, owing to its solubility and selectivity to H₂S. The solubility trend of ILTMs is found to follow the following order: [bmim][NiCl₃] > [bmim][FeCl₄] > [bmim][CoCl₃] > [bmim][CuCl₃]. According to the viscosity measurements of ILTMs, [bmim][NiCl3] and [bmim][FeCl4] exhibited the highest and lowest viscosity values, respectively. Therefore, [bmim][FeCl₄] is a promising ILTM owing to its higher solubility and low viscosity for the application studied.