Stability Analysis and Frontier Orbital Study of Different Glycol and Water Complex
Table 8
Calculated interaction-energy without correction (, kcal/mole), BSSE corrected energy of hydrogen-bond formation using counterpoise correction (, kcal/mole) for DPG + water complex ( = 1, 2), and DPG dimer using 6-31++G(d,p) basis set and various methods.