When characterizing 3D geometries, subtle structural changes, like a rotation or elongation of a bond, impact predicted thermodynamic and kinetic properties; hence the recommendation of using a thermodynamic ensemble representing a structure. For example, Pinheiro et al. created a database called WS22, which includes 1.18 million equilibrium geometries to obtain a more complete picture of the intrinsic high dimensionality of potential energy surfaces for ten flexible organic molecules through Wigner Sampling, geometry interpolation, and density functional theory (DFT). Principal component analysis (PCA) of all structures yielded clusters of the considered conformers.