Table 4: G° and relative G° (kJ/mol) values of the structures considered.

Structure RB3LYP/6–31G(d) RB3LYP/6–31G(d,p) Rel Rel A1 −4009341.81 82.77 −4009474.40 84.60 A2 −4009405.41 19.17 −4009539.59 19.41 A3 −4009424.58 0 −4009559.00 0 A4 −4009395.43 29.15 −4009529.11 29.89 A5 −4009392.24 32.34 −4009524.75 34.25 A6 −4009407.42 17.16 −4009541.43 17.57