Brief introduction to bond energy prediction platform

pKa: Heterolytic bond dissociation energies (pKa) are one of the most important properties for organic molecules, which play very import rules in chemistry, biology, medicine, and geology. We provided a fast pKa prediction platform free of charge herein, which was based on two different machine learning methods. The pKa training set included more than 19,000 experimental data published so far.

BDE: Bond dissociation energy (BDE), which involves the homolysis of chemical bonds, is a basic thermodynamic property of molecule. It is very important for understanding the chemical reactivity, chemical properties and chemical transformations. The BDE training set included more than 290000 calculation BDEs and 4000 experimental BDEs.

Note: The bond energy prediction platform are only free of charge for non-profit making academic use. Whenever applicable, the users are requested to cite this website in their publication/presentation as follows: pKa prediction platform ( or We thank iBonD and Dr. Jindong Yang for his comments and suggestions. All rights are reserved by Luo group in Department of Chemistry, Tsinghua University.