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

Table 9

Calculated deformation energy (Δ𝐸_def, kcal/mole) of glycol and relaxation energy (Δ𝐸_relax, kcal/mole) for EG + 𝑛_𝑤 water complex (𝑛_𝑤 = 1, 2), EG dimer, using 6-31++G(d,p) basis set and various methods (for dimer two values of Δ𝐸_def are given for individual EG molecule).

Systems	Calculation methods	Δ𝐸def	Δ𝐸relax
EG + 1 water complex (GD)	WB97XD	0.09	0.09
	B3LYP DFT-D	0.08	0.09
	M062X	0.13	0.12
	M06	0.12	0.12
	B3LYP	0.08	0.09
	HF	0.04	0.04
EG + 1 water complex (WD)	WB97XD	0.14	0.21
	B3LYP DFT-D	0.21	0.29
	M062X	0.42	0.47
	M06	0.20	0.28
	B3LYP	0.13	0.20
	HF	0.11	0.13
EG + 2 water complex	WB97XD	0.10	0.10
	B3LYP DFT-D	0.12	0.13
	M062X	0.11	0.09
	M06	0.17	0.18
	B3LYP	0.11	0.11
	HF	0.05	0.05