dynamics
of small molecules at quantum accuracy
Even for small molecules the thermal motion is significant, and the frequently used single structure for calculations can not represent the whole ensemble of conformations that the molecule samples. On the left the free energy landscape shows several local minima for one system in explicit solvent. The right plot shows that the investigated property, here redox potential calculated with density functional theory (DFT), varies across the ensemble.
[Hruska et al. Bridging the experiment-calculation divide: Machine learning corrections to redox potential calculations in implicit and explicit solvent models, 2022]