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

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 −4009395.43 9.98 A3→A4 −4009424.58 −4009395.43 29.15 A5→A6 −4009392.24 −4009407.42 −15.18