Interestingly, the results that follow suggest dependence of the evaluated J values on geometry optimization is not qualitatively stronger than the choice of density functional or other commonly considered aspects of such calculations (vide infra). This observation is consistent with reports showing good agreement between DFT and experimental results from other authors of previous benchmark studies on this test set that have used un-optimized crystal structure geometries, where they have noted that gas-phase calculations can yield structures that are not possible in the crystal phase (see, for example, Ref. 56). Indeed, we have taken care to fully characterize geometric relaxation resulting from optimization in an effort to identify large scale geometric changes that would not be possible in the crystal.