Table 10: Calculated deformation energy ( , kcal/mole) and relaxation energy ( , kcal/mole) for DEG + water complex ( = 1, 2), DEG dimer using 6-31++G(d,p) basis set and various methods (for dimer two values of are given for individual DEG molecule).

Systems Calculation methods

DEG + 1 water complex (GD)WB97XD0.050.05
B3LYP DFT-D0.100.10
M062X0.080.06
M060.170.17
B3LYP0.090.09
HF0.040.05

DEG + 1 water complex (WD)WB97XD0.070.14
B3LYP DFT-D0.110.20
M062X0.100.14
M060.160.24
B3LYP0.080.15
HF0.050.07

DEG + 2 water complex
WB97XD0.090.23
B3LYP DFT-D0.220.39
M062X0.240.32
M060.250.40
B3LYP0.160.29
HF0.090.13