1. One relevant example is provided by work from the groups of Mayer and Borden on proton-coupled electron transfer reactions (PCET): these authors showed that PCET is the likely mechanism in prototypical H atom exchange reactions as in the phenol/phenoxyl couple. This modeling has led to a new understanding of how H atom exchanges occur.3
2. Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer in Benzyl/Toluene, Methoxyl/Methanol, and Phenoxyl/Phenol Self-Exchange Reactions
3. For example, a coupled-cluster with single and double excitations and perturbative triples, CCSD(T), is considered by many as a ���gold-standard��� wavefunction approach. This method scales very poorly with system size (power 7) but has been used to predict, e.g., dispersion binding energies.
4. EXCHANGE–CORRELATION APPROXIMATIONS IN DENSITY-FUNCTIONAL THEORY