Theoretical studies on the mechanism of the azido-tetrazole of azido-s-triazine.The B3LYP/aug-cc-pvDZ level of theory has been applied to the study of the molecular structures, electronic structures and the azido-tetrazole isomerization of 1-azido-s-triazine, 1,3-diazido-s-triazine and 1,3,5-triazido-s-triazine. 
B3LYP
Theoretical studies on the mechanism of the azido-tetrazole of azido-s-triazine.The B3LYP/aug-cc-pvDZ level of theory has been applied to the study of the molecular structures, electronic structures and the azido-tetrazole isomerization of 1-azido-s-triazine, 1,3-diazido-s-triazine and 1,3,5-triazido-s-triazine. 
aug-cc-pvDZ