Anders S. Christensen,
O. Anatole Von Lilienfeld,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements.