The follow information is reproduced from:
 
  "Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; 
  Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492"

- QM data were generated describing the single and 
(if relevant) double and triple bond dissociation 
for all B/N/O/H combinations. These data were used 
to derive initial ReaxFF bond parameters, and all 
calculations were performed using DFT with the B3LYP 
functional and the Pople 6-311G** basis set.

- The training set was then extended with QM data 
describing angular distortions in a set of small 
AB-related (AB = H3N-BH3) molecules. These data 
were used to derive the initial ReaxFF angular 
parameters.

- The training set was extended with reaction barriers 
for key reaction steps such as H2 release 
from AB, dimerization of H2B-NH2 and reaction 
energies associated with H2 release from AB and with AB 
oxidation.