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Tetrazole monomers (Ⅰ,Ⅱ) and all of their possible stable dimers (1, 2, 3, 4, 5, 6, 7and 8) were fully optimized by DFT method at the B3LYP/6-311++G** level. Among the eight dimers, there were two 1H-tetrazole dimers, three 2H-tetrazole dimers and three h