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- W2025417816 abstract "Theoretical calculations using self-consistent field and Møller-Plesset perturbation theory through second-order (MP2) have been carried out on the gas-phase Mg + C2F4 → C2F3 MgF reaction. Optimized geometries for the transition state and product have been determined along with relative energies and vibrational frequencies. The intrinsic reaction coordinate has been calculated from the transition state toward reactants and products. The activation energy is calculated to be 19.0 kcal mol− and the reaction is exothermic by 63.2kcalmol−, calculated at the MP2/6-31G∗//SCF/6-31G∗ level." @default.
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- W2025417816 date "1994-02-01" @default.
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- W2025417816 title "Ab initio study of the insertion reaction of Mg into a C-F bond of tetrafluoroethylene" @default.
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- W2025417816 doi "https://doi.org/10.1016/0166-1280(94)80019-7" @default.
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