Table 3: Transition state energies.

Transition stateTotal energy (au)Corrected total energy (au)

A1-A2−1527.4161−1527.0204
A1–A3−1527.4108−1527.0154
A1–A5−1527.4334−1527.0373
A2–A4−1527.4352−1527.0430
A5-A6−1527.4364−1527.0401