We performed Density functional theory (DFT) calculations using Gaussian16 software to compute solvation energies of molecules. All calculations were performed using the B3LYP functional and 6-31G(2df,p) basis set starting with the relaxed geometries from the QM9 and G4MP2-GDB9 datasets. Each relaxed geometry was then used in computing single point energies in presence of five different solvents using a Solvation Model based on Density (SMD model) at the same level of theory that was used for geometry relaxation. The solvents chosen for the DFT calculations are acetone, ethanol, acetonitrile, dimethyl sulfoxide, and water. The energies of these molecules in the gas phase [E gas ] and in the solvent [E solvent ] were used to calculate the solvation energy [∆G sol ] of the molecules in each of the solvents via the following equation.