Table 11: Calculated deformation energy ( , kcal/mole) and relaxation energy ( , 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)WB97XD0.020.02
B3LYP DFT-D0.090.09
M062X0.040.02
M060.170.17
B3LYP0.080.09
HF0.040.05

TEG + 1 water complex (WD)WB97XD0.030.10
B3LYP DFT-D0.110.19
M062X0.050.09
M060.130.20
B3LYP0.070.14
HF0.040.06

TEG + 2 water complex
WB97XD0.100.10
B3LYP DFT-D0.160.17
M062X0.120.10
M060.320.32
B3LYP0.150.15
HF0.070.07