I have a system with around 300 atoms (a disulfide bond in the center). I would like to calculate the bond dissociation energy of this disulfide bond. Is there any method other than excitation, to calculate the bond dissociation energy between the two sulfurs?
yes, using the difference between the energy of your full system and the energies of the separated fragments. You may also calculate the thermal contributions for obtaining data at temperatures different from zero Kelvin.
http://www.ncbi.nlm.nih.gov/pubmed/20734495
For some cases the basis set superposition error is an important issue to be considered. J. Phys. Chem. A. 109, 643-651 (2005).
Mr/Mrs/Miss Bhatnagar,
Please find as attachment the accuracy of some quantum chemical approaches in prediction of De. The book cited (Chapter 4) [1] has contained additional information for both ab initio and DFT methods in the topic of your question, including data about appearance and ionization potentials, because of we have correlated exactly the quantum chemical accuracy with the available experimental mass spetrometric information about the various fragmentation pathways. The thermodynamic parametersof such as processes have been also discussed.
by the difference between the energy system and the energies of the separated fragments.
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