Hello lammps and reaxff users,
I’ve minimized a single molecule (reactant) and same molecule but with one NO2 group removed. (C-NO2 homolysis).
I’ve checked the difference between potential energies of the two molecules (reactant and product) and it’s about 6 times larger than DFT calculated deltaH value for this reaction.
I’ve probably missed something here, because the force field i’m using is trained against this type of molecules and shows a good reproductive ability with similar molecules.
I’m using the si units system so the energy is kcal/mol. Maybe the units of kcal/mol mean something different than kcal/mol_molecules, so a normalization is required ?
David Furman, MSc. student
The Fritz Haber Research Center for Molecular Dynamics
Institute of Chemistry
The Hebrew University of Jerusalem