Figure6
Figure 6. Cocrystal structures with 1:1 HMX: CL-20 ratio after DFT-D3 (VASP) optimization. Structures (A–F) correspond to IDs D3, D558, D559, F377, G1766 and H223 in Table 3, respectively. HMX: 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane; CL-20: 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane; DFT: density functional theory; VASP: Vienna ab initio simulation package.
