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IR vibrational assignments for TATB from the density functional B3LYP/6-31G(d) method

Ir Vibrational AssignmentsEngineeringPhysicsNatural SciencesSpectroscopyInfrared SpectroscopyApplied PhysicsPhysical ChemistryComputational ChemistryQuantum ChemistryChemistrySpectra-structure CorrelationAb-initio MethodDensity Functional B3lyp/6-31g