DFT Featurization of 730 Commercially Available Boronic Acids

Dataset of DFT calculated features of 730 commercially available boronic acids. Software, scripts, input data, and workflow: https://github.com/Gademann-UZH/Chemical-Space-Generation Archived version, see DOI: 10.5281/zenodo.7540235 Publication, see: Mechanistic Studies and Data Science-Guided Exploration of Bromotetrazine Cross-Coupling Lukas V. Hoff, Gleb A. Chesnokov, Anthony Linden, and Karl Gademann ACS Catalysis 2022 12 (15), 9226-9237 DOI: 10.1021/acscatal.2c01813 V1.1: Corrected calculations for OB(O)C1=CC=C(C=C1)C(=C(/C1=CC=CC=C1)C1=CC=C(C=C1)B(O)O)\C1=CC=CC=C1 and for OB(O)C1=CC(F)=C(OCCCN2CCOCC2)C=C1.