Table 2: Total energy (au) values of the structures considered in aqueous medium.

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

A1−1527.45−1527.06−1527.56−1527.16
A2−1527.53−1527.14−1527.59−1527.20
A3−1527.47−1527.07−1527.52−1527.13
A4−1527.53−1527.13−1527.58−1527.18
A5−1527.46−1527.07−1527.52−1527.12
A6−1527.54−1527.14−1527.59−1527.20