ReaxFF results different from published data

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).

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,


CHO2008.tar.gz (192 KB)