Stability Analysis and Frontier Orbital Study of Different Glycol and Water Complex

Table 13

Calculated two-body energy Δ𝐸₂ (kcal/mole) and three-body energy Δ𝐸₃ (kcal/mole) of glycols + 2 water complex using WB97XD/6-31++G (d, p).

System	Δ𝐸2	Δ𝐸3
EG + 2 water complex	−13.33	2.04
DEG + 2 water complex	−15.03	2.20
TEG + 2 water complex	−13.67	1.88
DPG + 2 water complex	−14.83	1.85