Table 5. Computed Second-Order Polarizabilities (βtot) and Major Contributing Tensors (au) of the Studied Compoundsa.
| func. | comp. | βxxx | βxxy | βxyy | βyyy | βxxz | βtot |
|---|---|---|---|---|---|---|---|
| M06 | TBTBP | 326.5 | –505.4 | 89.5 | –67.6 | 588.6 | 951.6 |
| FSTBP | 280.6 | –525.1 | 84.9 | –76.4 | 583.7 | 914.2 | |
| NSTBP | –383.1 | –223.9 | –310.5 | 147.1 | –807.2 | 1170.3 | |
| OTBPS | 283.6 | –400.2 | 155.2 | 10.2 | 678.1 | 904.9 | |
| B3LYP | TBTBP | –427.2 | –538.8 | –99.1 | –92.9 | –647.9 | 1102.6 |
| FSTBP | –369.7 | –552.2 | –94.2 | –104.3 | –646.5 | 1051.4 | |
| NSTBP | –536.1 | –349.6 | –302.2 | 172.2 | –837.3 | 1382.2 | |
| OTBPS | –429.5 | –470.7 | –170.6 | 17.9 | –717.7 | 1076.0 | |
| HF | TBTBP | 115.1 | –312.5 | 48.7 | –22.4 | –69.3 | 392.4 |
| FSTBP | 77.1 | –332.6 | 43.5 | –46.3 | 297.5 | 502.3 | |
| NSTBP | –72.6 | –207.4 | –144.1 | 19.5 | –444.0 | 538.9 | |
| OTBPS | 79.4 | –274.5 | 79.7 | –28.6 | 359.7 | 500.2 |
a
Func = functionals; comp. = compounds.