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

Table 6

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 DEG + 𝑛_𝑤 water complex (𝑛_𝑤 = 1, 2), and DEG dimer using 6-31++G(d,p) basis set and various methods.

Systems	Calculation methods	Δ𝐸	Δ𝐸CP
DEG + 1 water complex (GD)	MP2	−7.24	−5.13
	WB97XD	−7.00	−6.09
	B3LYP DFT-D	−7.28	−6.28
	M062X	−7.41	−6.44
	M06	−6.90	−6.01
	B3LYP	−6.06	−5.14
	HF	−5.20	−4.51
DEG + 1 water complex (WD)	MP2	−7.56	−5.53
	WB97XD	−7.51	−6.75
	B3LYP DFT-D	−8.35	−7.51
	M062X	−7.85	−7.05
	M06	−7.07	−6.32
	B3LYP	−6.19	−5.44
	HF	−5.13	−4.59
DEG + 2 water complex	MP2	−15.08	−11.04
	WB97XD	−14.12	−12.60
	B3LYP DFT-D	−16.64	−14.98
	M062X	−15.61	−13.99
	M06	−14.15	−12.65
	B3LYP	−12.33	−10.83
	HF	−10.23	−9.15
DEG dimer complex	MP2	−13.93	−8.53
	WB97XD	−9.69	−8.71
	B3LYP DFT-D	−16.08	−14.71
	M062X	−14.80	−13.41
	M06	−13.85	−12.55
	B3LYP	−6.44	−5.32
	HF	−5.04	−4.39