In this section we compare the two sets of reference calculations, consider additional retrospective tests with reference calculations, and analyze the results. Overall, reference calculations performed at about the 50th percentile (Table ), and gave similar performance as top methods by a few error metrics. The retrospective studies included modeling different protonation states of guests and examining their effect on binding free energy predictions for CB8. For the GDCC dataset, we ran tests to study the effects of side chain orientation and/or its sampling and guest position/sampling on predictions.