QC Singlepoint Dataset: TorsionNet500 Single Points Dataset v1.0

Single point energies of final geometries of TorsionNet500 dataset with the OpenFF default qc-specification for torsion benchmarking purposes. Additional details can be found in the OpenFF QCA Dataset Submission page for this dataset. General Information Date: 2021.11.09 Class: Basic dataset Purpose: Energy calculation Collection: BasicDataset Name: TorsionNet500 Single Points Dataset v1.0 Number of unique molecules: 500 Number of filtered molecules: 0 Number of conformers: 12000 Number of conformers min mean max: 24 24.00 24 Molecular weight (min, mean, max): 70.08, 183.37, 268.08 Set of charges: [0.0] Dataset Submitter: Pavan Behara/Josh Horton Elements: C, Cl, F, H, N, O, S