Research Article
Theoretical Study on the Static (Hyper)Polarizabilities of α-t-Bu-ω-CN-Poly(methylphenyl)silane
Table 4
The basis set effects on the electric properties of α-t-Bu-ω-CN-poly(methylphenyl)silane (n = 2, 4, 6). All quantities are in a.u.
| | | | | | | | | | | | | | | | |
| | 3-21G | 1.86 | 311.06 | 85.9 | 1.91 | 485.99 | 158.5 | 1.94 | 662.21 | 225.6 | | 6-31G | 1.99 | 322.50 | 83.1 | 2.04 | 502.80 | 152.9 | 2.08 | 684.28 | 220.1 | | 6-31G(d) | 1.88 | 321.36 | 98.9 | 1.92 | 500.31 | 175.1 | 1.95 | 679.68 | 233.5 | | 6-31G(d, p) | 1.88 | 324.46 | 104.6 | 1.92 | 338.02 | 175.1 | 1.95 | 685.32 | 227.8 | | 6-31+G(d) | 1.95 | 354.10 | 77.2 | 2.00 | 553.67 | 139.7 | 2.03 | 754.27 | 197.7 | | 6-31+G(d, p) | 1.96 | 356.88 | 77.2 | 2.00 | 557.54 | 139.6 | 2.04 | 759.13 | 197.6 | | 6-31++G(d, p) | 1.96 | 358.43 | 74.1 | 2.01 | 559.32 | 134.8 | 2.04 | 761.38 | 195.1 | | 6-311++G(d, p) | 1.97 | 361.80 | 73.8 | 2.02 | 564.25 | 130.0 | 2.05 | 767.64 | 187.7 |
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