Interactivity box. Dyotropic transition states, intrinsic reaction coordinates and orbitals
aCalculated using Gaussian 09, revision C.01, at the B3LYP/Def2-QZVPP/SCRF=benzene level. Energies in Hartree (relative to reactant in kcal mol-1). Energies are hyperlinked to a OAI-PMH compliant Data repository identifier, resolved as e.g. https://doi.org/10.14469/ch/14036 bB3LYP/6-311G(d,p)/SCRF=benzene. cData repository identifier for IRC. dData repository identifier for NBO analysis is 10.14469/ch/14146 e Value at the CCSD(T)/6-311G(d,p) level is 44.0 kcal/mol. See data repository identifiers 10.14469/ch/14154 and 10.14469/ch/14142