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FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO–LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods

Inorganic ChemistryDft MethodsNmr Spectral AnalysisEngineeringBiochemistryTheoretical Inorganic ChemistryNatural SciencesTheoretical NboOrganic ChemistryComputational ChemistryQuantum ChemistryChemistrySpectra-structure Correlation