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Based on the full optimized molecular geometric structures at the B3LYP/cc-pVTZ level, a new designed compound 5-nitro-2-nitratomethyl-1,2,3,4-tetrazole is investigated in order to look for high energy density compounds (HEDCs). The IR spectrum, the heat of formation (HOF), and frontier molecular orbitals are predicted. The detonation velocity and pressure are evaluated using Kamlet–Jacobs equations...
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