Calculating bond energies from atomic properties

[Physt]

Is there an equation or algorithm around to calculate bond energies of specific bonds in a molecule purely from atomic properties and the arrangement of the molecule without using lookup tables per molecule?

 

[Borek]

Yes and no.

Yes - "just" solving the Schroedinger equation should give us the information you look form.

No - this is still not entirely reliable approach. It works for small, isolated molecules, but for larger molecules or bulk substances experimental measurements (that's what is in tables) are still the only sure way to go.