Computational Methodology: The construction of the WS22 database involves a meticulous four-step process. In the first step, researchers employed DFT to determine the equilibrium geometries for various conformations of each molecule. Calculations were conducted for both ground and excited electronic states (where applicable) to capture a broad range of configurations. All geometry optimizations were performed without symmetry constraints using the Gaussian 09 program with the hybrid density functional PBE0 and the 6-311G* basis set. For certain molecules, particularly those experiencing significant conformational changes upon excitation, first excited state (S 1 ) calculations were performed. In these cases, the linear-response time-dependent DFT approach was used for both geometry optimizations and frequency calculations at the same theoretical level, PBE0/6-311G*. Frequency calculations were then carried out to ensure that the optimized structures were true minima on the potential energy surface.