Stacked Models | Dihedral Angles (φ) | Interaction Energies (kcal/mol) | |
−OH same side | −OH opposite side | ||
Phenol-Phenol Stacking | 0˚ | −3.6292 | −4.7468 |
60˚ | −4.4238 | −3.3999 | |
120˚ | −3.9786 | −3.8103 | |
180˚ | −4.5439 | −4.0456 | |
Diphenol-Diphenol Stacking | 0˚ | −3.8986 | −6.9298 |
60˚ | −5.3295 | −5.2118 | |
Phenol-Diphenol Stacking | 0˚ | −4.3055 | −12.3070 |
60˚ | −5.1123 | −4.8308 |