DESs is a promising green solvent and has found application in many industries such as pharmaceutical, electrochemical, water treatment, catalysis, and petroleum industry for drilling as shale inhibitors and mud loss control, in flow assurance as wax and asphaltene inhibitors and gas hydrate formation mitigations, and as promising chemicals for enhanced oil recovery as surface active and viscosity modifying agents for interfacial tension reduction and mobility control (Sharma et al., 2023; Sanati et al 2022; El-hoshoudy et al., 2019). DESs that meet the criteria to be used as EOR agents to recover the residual oil trapped in the reservoir should possess interfacial tension reduction, wettability alteration properties, sweep and favorable mobility control (Atilhan & Aparicio, 2021). The combination of these aforementioned properties amount to resulting EOR performance obtainable for a potential DES. In this study, the use of established strategy for building and investigating DES formation from their respective HBA and HBD in our previous studies (Uzochukwu et al., 2023) was employed. Further study to evaluate the DES performance in EOR applications was computationally investigated. Our study innovated a unique screening method for easing the selection of DESs for potential application for EOR, using a quantum chemical calculation. This strategy will serve as a quick check and reduce trial and error and material wastage in exploring which combination of HBA and HBD will form energetically stable DES and their potential capacity for EOR performance and recovering additional oil.