Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

benjoe rey
benz_601@yahoo.com

It's actually a theoretical model of an experiment done in gas phase at high temperatures. Sadly, this rules out solvation. About dG, I think you are right since right now I haven't really imposed the actual experimental temperature yet and my results are still at zero Kelvin. It's because of the effect of the systems change in entropy right? So. . . This is so far. . .acceptable. . .right?(please say yes..T_T)

Anyways, thank you very much for sticking up with me. I really do appreciate it.

Thanks,
Benjoe



On Sat Oct 9 '10 10:47am, sanya wrote
-------------------------------------
>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.