Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies
Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies
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DOI：
10.1002/ijch.199300041
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发表时间：
1993
影响因子：
3.2
通讯作者：
J. Pople;A. Scott;M. W. Wong;L. Radom
中科院分区：
文献类型：
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作者：
J. Pople;A. Scott;M. W. Wong;L. Radom
根据在HF/6-31G*和MP2/6-31G*水平下计算的简谐频率，确定了新的标度因子，以求取基频和零点振动能。基频的标度因子是通过122个分子的1066个计算频率与相应的实验值的比较得出的，而零点能量标度因子是通过24个分子的零点能量与计算值的比较而确定的。建议的比例因子分别为HF/6-31G*和MP2/6-31G*基频的0.8929和0.9427，以及HF/6-31G*和MP2/6-31G*零点能量的0.9135和0.9646。对于HF和MP2基频，均方根误差被确定为约50 cm−1，对于HF和MP2零点能量，均方根误差约为0.4kJ−1。
New scaling factors have been determined for obtaining fundamental vibrational frequencies and zero-point vibrational energies from harmonic frequencies calculated at the HF/6–31G* and MP2/6–31G* levels. The scaling factors for the fundamental frequencies have been derived from a comparison of a total of 1066 calculated frequencies for 122 molecules with corresponding experimental values, while the zero-point energy scaling factors were determined from a comparison of the computed values with the experimental zero-point energies for a set of 24 molecules. The scaling factors recommended are, respectively, 0.8929 and 0.9427 for HF/6–31G* and MP2/6–31G* fundamental frequencies, and 0.9135 and 0.9646 for HF/6–31G* and MP2/6–31G* zero-point energies. RMS errors were determined to be around 50 cm−1 for the HF and MP2 fundamental frequencies, and around 0.4 kJ mol−1 for the HF and MP2 zero-point energies.