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Equation for calculating bond enthalpy?

  1. Oct 20, 2014 #1
    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?
  2. jcsd
  3. Oct 20, 2014 #2


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    Staff: Mentor

    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.
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