You can try to use atom xxchange so called isodesmic reaction:

{Compound contains Si-O bond} + CO2 ---> {Compound contains CO bond}* + SiO2    DE0 is the bond energy difference, and you know the bond energy of CO2 and SiO2.

This the simplest, if you want to calculate more accurate bond diss energy you can select a mor similar compounds.

You can find more detailed useng Hess principle from classical physical chemistry.

 Thanks for Dr. Béla Viskolcz's helpful reply.

But, there is still a problem is that Si-O bond is not individual and  connect to Al atom. If the O atom between Si and Al is removed, the Si-O and Al-O bond dissociation simultaneously.

Now, I am planning to slice this compound to be a film, then calculate the energy of film and film without O and individual O, finally calculate the formation energy. 

In this method, the bear O atoms are passviated by Hydrogen. But a problem raise, the Si-O bond length change and whether the actual Si-O bond dissociation energy is the formation energy calculated.

Hi Weiguang,

There is a very old method to obtain bond energies related to bond orders, it is called BEBO theory (Bond Order Bond Energy). The relation between both is made through a simple exponential relation. I think you could find out something interesting there.

Regards,