Throughout this study, the B3LYP-D3BJ dispersion corrected functional with the def2-SV(P) basis was employed as a computationally efficient yet reliable reference electronic structure method. B3LYP has demonstrated comparable performance to more expensive hybrid meta-GGA functionals in tasks such as geometry optimization and transition state searches for small organic molecules. Furthermore, B3LYP is widely used to study CYP metabolism and is often the basis of metabolism models similar to the ones that motivated our work. In order to calculate the homolytic bond dissociation energy, both open-and closed-shell states for open-shell structures. To facilitate convergence, electronic smearing at 5000 Kelvin was applied.