Assessment of various DFT, DFT-D, and MP2 methods for studying FOX-7 detonation properties.

B3LYP, PBE, M06-2X, B2PLYP, BN2PLYP-D, ωB97X-D, and MP2 levels of theory, in combination with the 6-311++G(d,p) and cc-pVTZ basis sets were comprehensively assessed for their ability to reproduce experimental FOX-7 structural and detonation data. ωB97X-D/cc-pVTZ, B3LYP/cc-pVTZ, and M06-2X/cc-pVTZ provided highly accurate optimized structure predictions. M06-2X/cc-pVTZ and ωB97X-D/cc-pVTZ reproduced experimentally determined detonation properties (detonation velocity and detonation pressure) with high accuracy. The results of this study demonstrate that more accurate structure calculation levels provide more reliable detonation property predictions. Moreover, the results show that detonation property prediction is largely dependent on the calculation level. This investigation demonstrates that using a wide range of calculation levels enables the reliable prediction and modeling of novel types of HEDMs.