Compared to the molecular dynamics simulation, using electronic structure calculations with uESE is computationally less expensive, and allows for the solvation-free energy to readily be computed in a range of 91 organic solvents and water. For these calculations, the first 3D structures of vitamin D2 and D3 were generated from SMILES using open Babel 3.0.0 . Structures were generated by performing a conformational search with geometry optimization (--gen3d --best) using the General Amber Force Field (GAFF) with Electronegativity Equalization Method (EEM) atomic partial charges (--ff gaff -partial charge eem2015ba). Subsequently, a single point energy calculation was performed with the B3LYP/def2-TZVP theory/basis set to obtain CM5 atomic charges using Gaussian 16 Revision C.01