The follow information is reproduced from:

"Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. 
J. Phys. Chem. A 2008, 112, 1040-1053."

- To obtain the H/C/O compound data required to 
extend the hydrocarbon-training set, DFT 
calculations were performed on the following systems: 
(a) dissociation energies for various bonds 
containing carbon, oxygen, and hydrogen.  The 
ground state structure was obtained through 
full geometry optimization.  Dissociation curves 
were calculated by constraining only the bond length of 
interest and re-optimization of the remaining 
internal coordinates. Optimization was also performed 
for the various angles and torsions associated 
with C/H/O interactions.