Table 4. First Hyperpolarizability (β/10–30 esu), Energy Gap (eV), Depolarization Ration (DR), Anisotropy Ratio (ρ), Dipolar (ΦJ=1), and Octupolar (ΦJ=3) contributionsab.
| M06-2X |
CAM-B3LYP |
ωB97XD |
||||
|---|---|---|---|---|---|---|
| property | gas | water | gas | water | gas | water |
| βtotal | 44.61 | 133.28 | 47.15 | 145.77 | 43.04 | 131.09 |
| βx | –43.74 | –130.26 | 46.23 | –142.50 | –42.13 | –127.88 |
| βy | 87.78 | 28.27 | 9.24 | 30.71 | 8.78 | 28.84 |
| βz | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| βHRS | 68.00 | 127.51 | 81.85 | 162.93 | 68.01 | 129.62 |
| DR | 5.00 | 5.02 | 5.01 | 5.03 | 5.02 | 5.04 |
| Egap | 4.65 | 4.61 | 4.93 | 4.87 | 6.08 | 6.01 |
| ΦJ=1 | 0.551 | 0.552 | 0.551 | 0.552 | 0.552 | 0.553 |
| ΦJ=3 | 0.449 | 0.448 | 0.449 | 0.448 | 0.448 | 0.447 |
| ρ | 0.81 | 0.81 | 0.81 | 0.81 | 0.81 | 0.81 |
a
The frequency-dependent results were calculated at λ = 1064 nm.
b
The converting value for β are 1 au = 8.63922 × 10–33 esu.