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

Table 11

Calculated deformation energy (Δ𝐸_def, kcal/mole) and relaxation energy (Δ𝐸_relax, kcal/mole) for TEG + 𝑛_𝑤 water complex (𝑛_𝑤 = 1, 2) using 6-31++G(d,p) basis set and various methods.

Systems	Calculation methods	Δ𝐸def	Δ𝐸relax
TEG + 1 water complex (GD)	WB97XD	0.02	0.02
	B3LYP DFT-D	0.09	0.09
	M062X	0.04	0.02
	M06	0.17	0.17
	B3LYP	0.08	0.09
	HF	0.04	0.05
TEG + 1 water complex (WD)	WB97XD	0.03	0.10
	B3LYP DFT-D	0.11	0.19
	M062X	0.05	0.09
	M06	0.13	0.20
	B3LYP	0.07	0.14
	HF	0.04	0.06
TEG + 2 water complex	WB97XD	0.10	0.10
	B3LYP DFT-D	0.16	0.17
	M062X	0.12	0.10
	M06	0.32	0.32
	B3LYP	0.15	0.15
	HF	0.07	0.07