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

Table 12

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

Systems	Methods	Δ𝐸def	Δ𝐸relax
DPG +1 water complex (GD)	WB97XD	0.07	0.07
	B3LYP DFT-D	0.07	0.07
	M062X	0.05	0.04
	M06	0.15	0.16
	B3LYP	0.06	0.06
	HF	0.03	0.03
DPG + 1 water complex (WD)	WB97XD	0.01	0.02
	B3LYP DFT-D	0.11	0.19
	M062X	0.10	0.15
	M06	0.14	0.22
	B3LYP	0.10	0.16
	HF	0.05	0.07
DPG + 2 water complex	WB97XD	0.17	0.31
	B3LYP DFT-D	0.22	0.38
	M062X	0.27	0.36
	M06	0.29	0.46
	B3LYP	0.15	0.27
	HF	0.10	0.14
DPG dimer	WB97XD	0.05	0.01
		0.06
	B3LYP DFT-D	0.11	0.26
		0.16
	M062X	0.06	0.11
		0.05
	M06	0.13	0.31
		0.18
	B3LYP	0.08	0.16
		0.08
	HF	0.05	0.08
		0.03