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

StructureRB3LYP/6–31G(d)RB3LYP/6–31G(d,p)
G Rel G G Rel G

A1−4009341.8182.77−4009474.4084.60
A2−4009405.4119.17−4009539.5919.41
A3−4009424.580−4009559.000
A4−4009395.4329.15−4009529.1129.89
A5−4009392.2432.34−4009524.7534.25
A6−4009407.4217.16−4009541.4317.57