CSP was performed with our Global Lattice Energy Explorer (GLEE) program. Molecular geometries were optimized at the B3LYP/6-311G** level of theory using GAUSSIAN09 and kept rigid throughout all crystal structure calculations. A total of 49,000 lattice energy minimized crystal structures were produced for each molecule, all with one molecule in the asymmetric unit: 5000 in the most commonly observed space group for organic molecules, P2 1 /c, and 2000 in each of the 22 next most common space groups: