International Scholarly Research Notices

Research Article

Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex

Table 2

Calculated interaction energy without correction (, kcal/mol), BSSE-corrected energy of hydrogen bond formation using counterpoise correction (, kcal/mol), hydrogen bond numbers for TMG + n water complex (), TMG dimer, and water dimer using 6-31++G(d,p) basis set and various methods.


Systems	Calculation methods			No. of hydrogen bonds

	MP2	−7.65	−5.62
	HF	−5.64	−4.94
	B3LYP	−6.71	−5.77
TMG + 1 water complex (TD)	B3LYP DFT-D	−7.79	−6.81	2
	WB97XD	−7.42	−6.51
	M06	−7.00	−6.15
	M062X	−7.59	−6.63

	MP2	−7.46	−4.93
	HF	−4.71	−3.88
	B3LYP	−5.38	−4.58
TMG + 1 water complex (WD)	B3LYP DFT-D	−8.92	−7.84	3
	WB97XD	−8.01	−7.01
	M06	−7.39	−6.46
	M062X	−8.48	−7.37

	MP2	−16.39	−11.30
	HF	−10.80	−9.24
	B3LYP	−13.46	−11.44
TMG + 2 water complex	B3LYP DFT-D	−18.32	−16.10	4
	WB97XD	−16.91	−14.81
	M06	−16.33	−14.19
	M062X	−17.90	−15.51

	MP2	−9.46	−5.51
	HF	−4.52	−3.51
	B3LYP	−7.58	−6.61
TMG dimer	B3LYP-DFTD	−13.38	−12.26	4
	WB97XD	−9.96	−8.90
	M06	−14.69	−13.68
	M062X	−15.18	−13.87

	MP2	−6.39	−4.83
	HF	−5.01	−4.36
	B3LYP	−5.97	−5.19
Water dimer	B3LYP-DFTD	−6.71	−5.95	1
	WB97XD	−6.35	−5.61
	M06	−5.99	−5.25
	M062X	−6.58	−5.80