This repo contains curated data on pKa of transition metal hydride complexes. The curated dataset is presented in pKa_data.csv file. The featurized dataset consisting of electronic, geometric and energetic parameters are presented in database.txt which was used for machine learning the experimental pKa. Related publication: Phys. Chem. Chem. Phys., 2021,23, 2557-2567
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EPiCs-group/pKa_TM_hydrides_dataset
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