How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?
The performance of various density functionals has been tested for three sets of reaction energies involving radicals. It is shown that two recently designed functionals, M05-2X and M06-2X, provide the best performance. These functionals provide useful and affordable methods for future mechanistic studies involving organic radicals.
Zhao
Yan
Y
Truhlar
Donald G
DG