A related work was carried out by Wen at al. where they used estimated ℎ .# values computed with Mathieu's approach and three more criteria (oxygen fluorine balance, detonation velocity and synthesis difficulty) to screen about 10 5 𝐶𝐻𝑂𝑁𝐹-containing molecules by combinatorial library design based on fragment-types. The top 10 promising molecules were further examined using DFT/B3LYP resulting in two of them having a large detonation velocity and comparable sensitivity compared with the widely used CL-20 explosive.