Contains the BDE results (eV) of the molecules in the BDE dataset at the ωB97X/def2-TZVP level of theory in the gas phase. The column names correspond to the following:

1. bond: bond number
2. inchi: inchi representation of the principle molecule
3. smiles: smiles representation of the principle molecule
4. frag1: smiles representation of the first fragment
5. frag2: smiles representation of the second fragment
6. comp: the computed BDE (eV)
7. exp: the experimental BDE (eV) from the iBond database
8. exp_err: the experimental BDE uncertainty (eV) from the iBond database
9. error: the absolute error between the computed and experimental BDE (eV)

Contains the optimized structure of the principle molecules used in the BDE dataset

Contains the raw json files that the BDE workflow in mispr produces after a BDE calculation is completed