This article provides a new thermodynamic dataset spanning 18 host-guest binding systems and including eight novel β-CD derivatives. These data have already been used in the SAMPL7 blinded prediction challenge (see other articles in this issue) and should continue to be useful in future work employing host-guest binding data to test or adjust computational methods of estimating binding thermodynamics. Because we used ITC to characterize binding, the dataset includes not only free energies but also binding enthalpies (and hence binding entropies), and these, too, can be used as references for computational work , , . The present study furthermore provides information on the bound orientations of most of the 18 cases, through the use of 2D NMR. This allows users to flag cases where computational methods may be giving the right thermodynamics for the wrong reason; i.e., with an incorrect bound pose.