In the work of , the geometries of each constituent were optimized at the B3LYP level of theory and 6-311++G(d,p) basis set. The BVP86/TZVP/DGA1 level theory and basis set were used to generate the COSMO files. Subsequently, the conformations of all molecules were performed, and the sigma profiles were calculated using the BP TZVP 19 parameterization. The sigma profiles of the HBA and HBD species were segmented into 10 sections of equal screening charge density to construct the vectors s HBA ∈ R 10 and s HBD ∈ R 10 , respectively. Then, for constructing the DES descriptor vector s DES ∈ R 10 , the element wise molar-weighted average is calculated as