This record contains the data associated with the OSCAR repository of organocatalysts. It contains three distinct file types: 

- Compressed tar.gz files containing xyz molecular structure files; 
- Compressed json.gz files containing json files for visualization with Chemiscope, which can be uploaded to https://chemiscope.org/ for visualization;
- csv files containing properties and descriptor values.

Such files exist for the OSCAR Seed+CSD database [Seed_CSD], the OSCAR!(NHC) combinatorial database [OSCAR_NHC], a subset of the OSCAR!(DHBD) combinatorial database [OSCAR_DHBD_DFT], and a subset of the OSCAR database which was computed at the DLPNO-CCSD level [DPLNO-CCSD].

We also provide the xyz files and corresponding smiles strings of the entire OSCAR!(DHBD) databse at a semiempirical level of theory [DHBD_xTB]. 

Additionally, we provide a jupyter notebook (chemiscopify.ipynb) that generates the Chemiscope json files from the csv and xyz file.