Table 7: Calculated energy of interaction-energy without correction ( , kcal/mole), BSSE corrected energy of hydrogen-bond formation using counterpoise correction ( , kcal/mole) for TEG + water complex ( = 1, 2) using 6-31++G(d,p) basis set and various methods.

Systems Calculation methods

TEG + 1 water complex (GD)MP2−7.16−5.03
WB97XD−6.95−6.03
B3LYP DFT-D−7.19−6.19
M062X−7.34−6.37
M06−6.80−5.90
B3LYP−5.98−5.07
HF−5.12−4.43

TEG + 1 water complex (WD)MP2−7.45−5.39
WB97XD−7.43−6.67
B3LYP DFT-D−8.22−7.38
M062X−7.73−6.92
M06−6.93−6.19
B3LYP−6.09−5.35
HF−5.05−4.51

TEG + 2 water complex
MP2−13.95−9.84
WB97XD−13.51−11.69
B3LYP DFT-D−14.11−12.15
M062X−14.11−12.18
M06−12.97−11.24
B3LYP−11.89−10.06
HF−10.07−8.69