Table 5.
Zero-point energy, thermal energy and thermodynamic variables in kcalmol−1 for the acid dimers In and IIn calculated at the B3LYP/6-311G level.
| Compound | ZPE (kcal/mol) | Thermal (kcal/mol) | Enthalpy (kcal/mol) | Gibbs (kcal/mol) | Entropy (cal/mol K) | |||||
|---|---|---|---|---|---|---|---|---|---|---|
| n | In | IIn | In | IIn | In | IIn | In | IIn | In | IIn |
| 3 | 340.662 | 340.644 | 363.158 | 363.112 | 363.750 | 363.704 | 291.528 | 291.246 | 242.235 | 243.025 |
| 7 | 483.987 | 483.955 | 513.287 | 513.231 | 513.879 | 513.824 | 424.927 | 424.314 | 298.347 | 300.217 |
| 13 | 699.002 | 698.913 | 738.489 | 738.404 | 739.081 | 738.996 | 624.885 | 623.905 | 383.015 | 386.019 |