Table 5: Calculated energy of interaction energy without correction ( , kcal/mole), BSSE corrected energy of hydrogen-bond formation using counterpoise correction ( , kcal/mole) for EG + water complex ( = 1, 2), EG dimer, and water dimer [19] using 6-31++G(d,p) basis set and various methods.

Systems Calculation methods

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 complexMP2−13.40−9.40
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 dimerMP2−7.69−4.98
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