/bde_model_methods

Code and data to replicate the figures in doi:10.26434/chemrxiv.10052048

Primary LanguageJupyter Notebook

bde_model_methods

Code and jupyter notebooks to reproduce the figures in

St. John, P., Guan, Y., Kim, Y., Kim, S., & Paton, R. (2019). Prediction of Homolytic Bond Dissociation Enthalpies for Organic Molecules at near Chemical Accuracy with Sub-Second Computational Cost. doi:10.26434/chemrxiv.10052048