Interactivity box. Dyotropic transition states, intrinsic reaction coordinates and orbitals
aCalculated using Gaussian 09, revision C.01, at the B3LYP/Def-2 QZVPP/SCRF=benzene level. Energies in Hartree (relative to reactant in kcal mol-1). Energies are hyperlinked to a OAI-PMH compliant Digital repository identifier, resolved as e.g. http://dx.doi.org/10042/20164 bB3LYP/6-311G(d,p)/SCRF=benzene. c Digital repository identifier for IRC. d Digital repository identifier for NBO analysis is 10042/20185 e Value at the CCSD(T)/6-311G(d,p) level is 44.0 kcal/mol. See digital repository identifiers 10042/20193 and 10042/20181