Table 12: Calculated deformation energy ( , kcal/mole) and relaxation energy ( , kcal/mole) for DPG + water complex ( = 1, 2), DPG dimer using 6-31++G(d,p) basis set and various methods (for dimer two values of are given for individual DPG molecule).

Systems Methods

DPG +1 water complex (GD)WB97XD0.070.07
B3LYP DFT-D0.070.07
M062X0.050.04
M060.150.16
B3LYP0.060.06
HF0.030.03

DPG + 1 water complex (WD)WB97XD0.010.02
B3LYP DFT-D0.110.19
M062X0.100.15
M060.140.22
B3LYP0.100.16
HF0.050.07

DPG + 2 water complex WB97XD0.170.31
B3LYP DFT-D0.220.38
M062X0.270.36
M060.290.46
B3LYP0.150.27
HF0.100.14

DPG dimer
WB97XD0.050.01
0.06
B3LYP DFT-D0.110.26
0.16
M062X0.060.11
0.05
M060.130.31
0.18
B3LYP0.080.16
0.08
HF0.050.08
0.03