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20928140(金币+4):3Q! 2010-12-23 12:33:17
scale factor: 0.9679
J. Phys. Chem. A 2005, 109, 2937 2941
The 6-311 G(d,p) basis set is found to give
almost converged frequencies for most molecules, and we conclude that our optimum scaling factors are
valid for the basis sets 6-311G(d,p) to 6-311 G(3df,3pd). The new scale factors are 0.9679 for vibrational
frequencies, 1.0100 for low-frequency vibrations, and 0.9877 for zero-point vibrational energies.
Atmos. Chem. Phys., 9, 3357–3369, 2009这篇文章里也用到这个scale factor，看Table 2， A scaling factor of 0.967 has been used in the UB3LYP/6-
311++G(3df,3pd) frequency calculations. |
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