Table 1: Total energy (au) values of the structures considered.

StructureRB3LYP/6–31G(d)RB3LYP/6–31G(d,p)
Total energyCorrected total energyTotal energyCorrected total energy

A1−1527.42−1527.02−1527.47−1527.07
A2−1527.44−1527.04−1527.49−1527.10
A3−1527.45−1527.05−1527.50−1527.10
A4−1527.44−1527.04−1527.49−1527.09
A5−1527.44−1527.04−1527.49−1527.09
A6−1527.44−1527.04−1527.49−1527.10