As previously described, a large proportion of calculated ∆E con f is limited to <2 kJ/mol and consequently ∆E strain has the biggest contribution to ∆E total of guest molecules. The distribution of ∆E strain for both pure and cocrystal structures is detailed in Fig. . Calculated strain energies range up to 28 kJ/mol and peak between 10-12 kJ/mol. Previous conformational studies of singlecomponent organic crystal structures has shown that strain energies range up to 20 kJ/mol and the majority (75%) of strain energies lie below 10 kJ/mol . Comparison to the ∆E strain distribution of the subset of 10 CS guest molecules that have pure and/or cocrystal shows that the distribution peaks in the 2-4 kJ/mol bin (Fig. ) and only 61% have a strain energy below 10 kJ/mol (11 out of 18 unique molecules). Similarly to CS structures, there is a positive correlation between ∆E strain and RMS deviation of atomic positions between the experimental and gas phase local conformer molecular geometries, for both pure and cocrystal structures (Fig. ).