This extension improves vibrational stretch frequencies for the C-C, C-N, and C-O interactions, however, energetics are described not as good as the general purpose set 3ob. Note the complete compatibility with 3ob, i.e. either all 3ob-freq parameters might be used in combination with 3ob, or only one single interaction (e.g. only C-N.skf and N-C.skf).

Zeta and Hubbard derivative parameters remain the same as for 3ob.

Relevant publications

[JCTC2013]|J. Chem. Theor. Comput., 2013, 9, 338-354. (doi: dx.doi.org/10.1021/ct300849w)
[JCTC2014]J. Chem. Theory Comput., 2014, 10, 1518–1537 (doi: dx.doi.org/10.1021/ct401002w)

Publications to be cited

* [JCTC2012]


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