supplementary materials for optimized structures from Theoretical investigation of Banert cascade reaction S. Bhattacharyya K. Hatua 10.6084/m9.figshare.5999789.v1 https://rs.figshare.com/articles/journal_contribution/supplementary_materials_for_optimized_structures_from_Theoretical_investigation_of_Banert_cascade_reaction/5999789 cartesian coordinates for all gas phase optimized structures 2018-03-19 14:29:42 triazole Banert cascade propargyl chloride DFT propargyl-azide