Table 4 The values obtained for dipole moment, polarizability and zero-point energy.
Structure | Dipole moment (Debye) | Polarizability (a.u.) | Zero-point energy (a.u.) |
|---|---|---|---|
B97D (water solvent) | |||
Coronene | 0.00 | 311.58 | 0.268 |
Zn.Coronene | 0.94 | 344.39 | 0.258 |
Al.Coronene | 0.73 | 337.43 | 0.258 |
Coronene@FA | 1.81 | 323.86 | 0.297 |
Zn.Coronene@FA | 3.62 | 367.72 | 0.286 |
Al.Coronene@FA | 3.24 | 398.56 | 0.290 |
B97D (gas phase) | |||
Coronene | 0.00 | 304.53 | 0.270 |
Zn.Coronene | 0.93 | 335.00 | 0.261 |
Al.Coronene | 0.75 | 330.23 | 0.261 |
Coronene@FA | 1.85 | 316.50 | 0.298 |
Zn.Coronene@FA | 3.36 | 361.92 | 0.289 |
Al.Coronene@FA | 2.33 | 394.18 | 0.290 |
WB97XD (water solvent) | |||
Coronene | 0.00 | 296.74 | 0.273 |
Zn.Coronene | 2.52 | 325.57 | 0.265 |
Al.Coronene | 0.68 | 321.34 | 0.263 |
Coronene@FA | 1.82 | 308.59 | 0.300 |
Zn.Coronene@FA | 3.58 | 339.08 | 0.295 |
Al.Coronene@FA | 3.44 | 385.78 | 0.293 |
