Hi Aidan,
I tried the reaxff for CHO (Chenoweth et al., JPCA, 2008) using lammps-17Nov16 and lammps-11May18, but failed to reproduce some of the reaction energies presented in the supporting information of this paper (Chenoweth et al., JPCA, 2008).
https://pubs.acs.org.ccindex.cn/doi/suppl/10.1021/jp709896w/suppl_file/jp709896w-file003.pdf
My results VS Chenoweth’s are compared in the attached picture, where you can see a big difference for two reactions. The input/data files I used for the first reactions in the dehydrogenation section are also included in the attachment. I tried other initial structures, but it did not change. Could you please help on this ?
Best regards,
Yingchun
CHO2008.tar.gz (192 KB)