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While the DSC onset temperature deals with the solid state aggregation of the crystal, the DFT calculation deals with the gas phase. Therefore, it may be possible that the reactivity may slightly differ due to differences in molecular association between these two states. Thus, we observed a difference of 0.9 kcal/mol in activation energy for compound 4 and 6 in our gas phase calculation [(vide Ref. T.A. Zeidan, S.V. Kovalenko, M. Manoharan, and I.V. Alabugin J. Org. Chem. 71 2006 962 )]
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