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d) were based on the calculated values of density [3b] and heat of formation [3c]. Quantum mechanical calculations were used to theoretically optimize the geometry of the unknown molecules to estimate the density and the heat of formation. A hybrid method between Density Functional Theory (DFT) and Hartree-Fock approximation (HF) called B3LYP was used for that purpose. The basis set used was 6-31G(d)
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