Solid state DFT re-optimization of CSP structures produces excellent CSP results; of the 13 target experimentally-determined Z'=1 crystal structures of the ten molecules, 10 are reproduced with excellent quality, within the 3 lowest energy predicted structures, and with RMSD 30 to the experimental structure below 0.4 Å. Two of the other structures showed either slightly higher energy (δ-HMX) or worse geometric agreement with the experimentallydetermined structure (β-NTO), and the known crystal structure of ATZ remained poorly predicted after DFT. We believe that the result for ATZ is due, at least in part, to limitations of the GGA DFT functional.