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

Structure RB3LYP/6–31G(d) RB3LYP/6–31G(d,p) Total energy Corrected total energy Total energy Corrected 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