Notably, the cyclic conformer represents one of the most striking differences between the two methodologies: it is significantly populated in both trimer and tetramer aggregates with Q/s, while C/d predicts a relatively low population. This high population of cyclic structures observed with Q/s may, in fact, be overestimated, as previously noted in similar studies . The relative accuracy of each strategy will be evaluated further in the next section, where these populations are used to simulate the broad IR O H stretching band of phenol as a function of concentration.