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

Table 7

Calculated energy of interaction-energy without correction (Δ𝐸, kcal/mole), BSSE corrected energy of hydrogen-bond formation using counterpoise correction (Δ𝐸_CP, 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	Δ𝐸	Δ𝐸CP
TEG + 1 water complex (GD)	MP2	−7.16	−5.03
	WB97XD	−6.95	−6.03
	B3LYP DFT-D	−7.19	−6.19
	M062X	−7.34	−6.37
	M06	−6.80	−5.90
	B3LYP	−5.98	−5.07
	HF	−5.12	−4.43
TEG + 1 water complex (WD)	MP2	−7.45	−5.39
	WB97XD	−7.43	−6.67
	B3LYP DFT-D	−8.22	−7.38
	M062X	−7.73	−6.92
	M06	−6.93	−6.19
	B3LYP	−6.09	−5.35
	HF	−5.05	−4.51
TEG + 2 water complex	MP2	−13.95	−9.84
	WB97XD	−13.51	−11.69
	B3LYP DFT-D	−14.11	−12.15
	M062X	−14.11	−12.18
	M06	−12.97	−11.24
	B3LYP	−11.89	−10.06
	HF	−10.07	−8.69