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Previous calculations suggested that di‐tetrazine‐tetroxide (DTTO), aka tetrazino‐tetrazine‐tetraoxide, might have a particularly large density (2.3 g/cm3) and high energy release (8.8 kJ/kg), but it has not yet been synthesized successfully. We report here density functional theory (DFT) (M06, B3LYP, and PBE‐ulg) on 20 possible isomers of DTTO. For the two most stable isomers, c1 and c2 we predict...
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