The error in the subset of neutral molecules (30 data points) is small for OpenFF's default of B3LYP-D3(BJ) and close to the best functional, ωB97M-D3(BJ). However, the error is larger for the charged subset of molecules (29 data points) with OpenFF's default, compared to the best functional, and yet remains accurate in low-energy regions. Most of the large deviations come from high energy regions which were (and usually are) excluded in fitting to torsion profile energies as they are thermally irrelevant. In this sense, our default method may remain appealing given its low computational cost and relatively low error in key regions of torsion profiles. For charged molecules, addition of more basis functions would help as seen in subplot 3, subplot (f). ). The horizontal dashed line represents 5 kcal/mol and if we truncate the energies above it we can see that the low energy regions were captured better when compared to the high energy regions.