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.


3-21G1.86311.0685.91.91485.99158.51.94662.21225.6
6-31G1.99322.5083.1 2.04502.80152.92.08684.28220.1
6-31G(d)1.88321.3698.91.92500.31175.11.95679.68233.5
6-31G(d, p)1.88324.46104.61.92338.02175.11.95685.32227.8
6-31+G(d)1.95354.1077.22.00553.67139.72.03754.27197.7
6-31+G(d, p)1.96356.8877.22.00557.54139.62.04759.13197.6
6-31++G(d, p)1.96358.4374.12.01559.32134.82.04761.38195.1
6-311++G(d, p)1.97361.8073.82.02564.25130.02.05767.64187.7