Geometries and Dipole Moments calculated by B3LYP/6-31G(d,p) for 10071 Organic Molecular Structures

Database of molecular structures with the calculated Dipole Moments used for training machine learning methods in the publication


"Machine Learning for the Prediction of Molecular Dipole Moments Obtained by Density Functional Theory.", Florbela Pereira and Joao Aires-de-Sousa, J. Cheminf. (2018), https://doi.org/10.1186/s13321-018-0296-5, DOI: 10.1186/s13321-018-0296-5