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

Table 5

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 EG + 𝑛 water complex (𝑛 = 1, 2), EG dimer, and water dimer [19] using 6-31++G(d,p) basis set and various methods.

Systems	Calculation methods	Δ𝐸	Δ𝐸CP
EG + 1 water complex (GD)	MP2	−7.01	−4.94
	WB97XD	−6.78	−5.86
	B3LYP DFT-D	−7.09	−6.10
	M062X	−7.14	−6.18
	M06	−6.72	−5.82
	B3LYP	−5.92	−4.99
	HF	−5.08	−4.38
EG + 1 water complex (WD)	MP2	−7.55	−5.49
	WB97XD	−7.50	−6.72
	B3LYP DFT-D	−8.38	−7.49
	M062X	−8.06	−7.23
	M06	−7.28	−6.50
	B3LYP	−6.14	−5.34
	HF	−4.94	−4.35
EG + 2 water complex	MP2	−13.40	−9.40
	WB97XD	−12.96	−11.19
	B3LYP DFT-D	−13.62	−11.72
	M062X	−13.43	−11.49
	M06	−12.41	−10.66
	B3LYP	−11.47	−9.67
	HF	−9.72	−8.35
EG dimer	MP2	−7.69	−4.98
	WB97XD	−7.62	−6.78
	B3LYP DFT-D	−8.36	−7.38
	M062X	−7.50	−6.60
	M06	−7.05	−6.26
	B3LYP	−5.55	−4.77
	HF	−4.60	−3.95
Water dimer	MP2	−6.39	−4.83
	WB97XD	−6.71	−5.95
	B3LYP DFT-D	−5.97	−5.19
	M062X	−6.58	−5.80
	M06	−5.99	−5.25
	B3LYP	−6.35	−5.61
	HF	−5.01	−4.36