NFN B3LYP/3-21G* | ||
| HF | DFT |
Polarizability |
| |
αxx | −155.47 | −152.78 |
αxy | −0.1832 | 0.7354 |
αyy | −138.14 | −135.77 |
αyz | −1.8238 | −1.6824 |
αzz | −142.18 | −139.05 |
αxz | −0.2229 | −0.2637 |
<α> | −145.248 | −142.531 |
∆α | 16.3888 | 15.9228 |
Hyperpolarizability |
|
|
βxxx | −477.81 | −436.029 |
βxxy | 5.3589 | 5.6610 |
βxyy | −102.195 | −96.058 |
βyyy | 68.40 | 59.6920 |
βxxz | −6.2840 | −6.8692 |
βxyz | −0.2452 | −0.4498 |
βyyz | 8.6440 | 7.9138 |
βxzz | −48.076 | −40.999 |
βyzz | −7.7217 | −8.3533 |
βzzz | 3.5169 | 2.4564 |
βTotal | 631.570 | 575.924 |