“…The results presented herein, taken together with other results obtained with the DFT(d) approach, [3,5,[15][16][17] suggest that a purely thermodynamic approach can predict the likely structures resulting from a crystallization experiment, at least for small molecules and provided that a sufficiently accurate method of calculating the lattice energy is used. However, despite the excellent prediction results achieved with the DFT(d) method, it is not yet possible to predict the outcome of a specific crystallization experiment.…”