The observed deviations with the C/d approach are likely due, in part, to inaccuracies in the FF used to evaluate intermolecular interactions. In this sense, this system may serve as an effective benchmark to assess refined intermolecular FF quality. In this study, we adopted standard GAFF parameters for the intermolecular potential, though we are currently pursuing refined parameterizations based on quantum mechanical (QM) calculations, as implemented in Picky 7,90 . These adjustments may further improve agreement with experimental data. Moreover, another source of potential inaccuracies arises from the presence of aggregates larger than the tetramer, whose influence increases with concentration. One route for improving the simulations involves extending the C/d approach to avoid strict reliance on predefined interaction patterns, e.g., by randomly selecting individual phenol molecules and subsequently incorporating their environment in the analysis. This strategy is currently being investigated by our group.