Table 14: Calculated Charge transfer (CT, kcal/mol) for glycol + 1 water complex and glycol dimers using WB97XD/6-31++G(d,p).

SystemCT

EG + 1 water complex (GD)−31.55
EG + 1 water complex (WD)−35.98
DEG + 1 water complex (GD)−30.38
DEG + 1 water complex (WD)−36.93
TEG + 1 water complex (GD)−14.83
TEG + 1 water complex (WD)−17.85
DPG + 1 water complex (GD)−10.57
DPG + 1 water complex (WD)−39.47
EG dimer−44.14
DEG dimer−48.59
TEG dimer−15.78
DPG dimer−17.12