Supporting materials for: pKa Prediction in Non-Aqueous Solvents

This repository includes datasets and supplementary materials for the manuscript: "pKa Prediction in Non-Aqueous Solvents" by Jonathan W. Zheng, Emad Al Ibrahim, and William H. Green. Citations should refer directly to the manuscript: Zheng, J. W., Al Ibrahim, E., & Green, W. H. (2024). pKa Prediction in Non-Aqueous Solvents. Submitted. This compilation includes the predicted and experimental pKa values for all compounds studied in the corresponding work, as well as .xyz files corresponding to all conformers used in the COSMO-RS calculations. The data from low_error_solvent_preds.csv and high_error_solvent_preds.csv are formatted based on their compilation in the source manuscript: Busch, M., Ahlberg, E., Ahlberg, E., & Laasonen, K. (2022). How to Predict the pKa of Any Compound in Any Solvent. ACS Omega, 7(20), 17369-17383. Note on version Aug. 28, 2024: fixed erroneous SMILES for several of the benzoic acids in the test set.