Interactivity box. Dyotropic transition states, intrinsic reaction coordinates and orbitals

Entry Reactant ΔG353a Transition State
ΔG353a Intrinsic reaction
coordinateb
-5227.123422 -5227.073601 (31.3)e -
-5305.737419 -5305.699699 (23.7) -
-5383.153057 -5383.112648 (25.4) -
-5688.985816b
-5689.266876
-5688.952333 (21.0)b,d
-5689.232228 (21.7)
10.14469/ch/14036c
Animation
IRC Energy
IRC Gradients
-5688.985816 b
-5689.266876
-5688.943118 (26.8)b
-5689.223899 (27.0)
10.14469/ch/14121c
Animation
IRC Energy
IRC Gradients
-5688.985816b -5688.945995 (25.0)b -
-5688.985816 b
-5689.266876
-5688.941448 (27.8)b
-5689.222920 (27.6)
10.14469/ch/14115c
Animation
IRC Energy
IRC Gradients
-5688.985816 b
-5689.266876
-5688.938444 (29.7)b
-5689.219582 (29.7)
-

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