Table 9: Calculated deformation energy ( , kcal/mole) of glycol and relaxation energy ( , kcal/mole) for EG + water complex ( = 1, 2), EG dimer, using 6-31++G(d,p) basis set and various methods (for dimer two values of are given for individual EG molecule).

Systems Calculation methods

EG + 1 water complex (GD)WB97XD0.090.09
B3LYP DFT-D0.080.09
M062X0.130.12
M060.120.12
B3LYP0.080.09
HF0.040.04

EG + 1 water complex (WD)WB97XD0.140.21
B3LYP DFT-D0.210.29
M062X0.420.47
M060.200.28
B3LYP0.130.20
HF0.110.13

EG + 2 water complex WB97XD0.100.10
B3LYP DFT-D0.120.13
M062X0.110.09
M060.170.18
B3LYP0.110.11
HF0.050.05