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How to calculate bond dissociation energy? |
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Answer» Basically you will need to optimize the geometries of the molecule of interest and its radical without the cleaved H with the software of your choice, and also the computational method of your choice (if you don't know what to use, try to follow some "recipes" in previous works dealing with BDEs). In FACT, it would be a good idea to check if you are able to repeat some of the calculations reported in the literature.From the calculated energies of the molecule, its radical and of H (isolated atom) you should be able to calculate the BDE as:Energy(radical)+energy(H)-energy(molecule)You can use the exact energy for H if you WANT, i.e. -0.5 hartreesNote that SEVERAL papers report Bond dissociation enthalpies, not energies!, which means that energies are including thermal corrections for the temperature of interest (usually the standard temperature, i.e. 298.15 K). |
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