Homolytic Bond Dissociation Energies
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Homolytic bond dissociation energies or just bond dissociation energies (BDE) is a measure of a particular bond strength. For example, the BDE for the C-C bond in H3C-CH3 --> CH3• + CH3• can be calculated using the following method:
Using WebMO/Gaussian to calculate the Hf(H3C-CH3), returns the following:
The energy is reported in units of Hartree, -79.2287548119 Hartree
Using WebMO/Gaussian to calculate the Hf(CH3•), returns the following:
The energy is reported in units of Hartree, -39.5589916118 Hartree