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