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Re^3: Lower Intermediate Energy
If the energy profile really looks like this, this means that the reaction stops at the intermediate stage.
Probably, you should take into account solvent effects: solvation can lower the energy of the products. In some cases, it is better to include solvent explicitly, rather than through PCM.
If you are studying a gas-phase reaction, take ΔG at the desired temperature instead of ΔE.
Sat Oct 9 '10 10:47am
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