In order to further investigate the behavior of the proposed minimization workflow, a set of 22 molecular balances (Figure ) designed to quantify hydrogen-bond strength in different solvents was studied. For these compounds, Meredith et al. measured the distribution of two distinct ketone rotations (Figure ) by means of 19 F{ 1 H} NMR measurements in nine different solvents. These rotations give strong evidence of the strength of the intramolecular hydrogen bond and the composition of the conformational ensemble of the molecule. The computational prediction of such properties would be highly desirable in varying fields, such as synthetic chemistry, and makes them an ideal test case for the GNNIS model .