The phenyl + phenyl reaction as pathway to benzynes: An experimental and theoretical study

►Theoretical and experimental results shed light on the phenyl + phenyl reaction. ► Benzyne formation in the phenyl + phenyl reaction is important. ► Rate for benzyne formation is one order of magnitude below recombination rate. ► Coupled-cluster barrier heights differ significantly from CASPT2 results. ► Satisfactory agreement between B3LYP and coupled-cluster results.