Fig. 3. Relative lattice energies for seven ROY polymorphs predicted with the CrystalOptimizer potential (orange), B86bPBE-XDM (blue) and B86bPBE-XDM + the SCS-MP2D monomer-correction (red) compared against the experimentally measured relative enthalpies (kJ mol−1). Points lying along the solid gray line would represent perfect agreement between the relative theoretical lattice energies and experimental enthalpies.
