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The molecular geometry and vibrational frequencies of melamine diborate in the ground state have been calculated using the Hartree–Fock and density functional methods (B3LYP) with 6-31G(d) basis set. The optimized geometric band lengths and bond angles obtained by using HF and DFT (B3LYP) show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies...
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