Table 5: G° and Δ G i j values (kJ/mol) of the structures considered (RB3LYP/6–31G(d)).

A i A j G i G j Δ G i j

A1→A2−4009341.81−4009405.41−63.6
A1→A3−4009341.81−4009424.58−82.77
A1→A4−4009341.81−4009395.43−53.62
A1→A5−4009341.81−4009392.24−50.43
A2→A4−4009405.41−4009395.439.98
A3→A4−4009424.58−4009395.4329.15
A5→A6−4009392.24−4009407.42−15.18