3D Structures with Bond Dissociation Energies -- Aires-de-Sousa Lab -- 2013

Database of molecular structures with the calculated BDEs used for training machine learning methods in the publication

"A Big Data Approach to the Ultra-Fast Prediction of DFT-Calculated Bond Energies"; Xiaohui Qu, Diogo A. R. S. Latino, Joao Aires-de-Sousa; Journal of Cheminformatics 2013.