Purpose. To cumulate ab initio output files for the accurate computation of spin interactions, and to provide predicted and experimental solution NMR data for paramagnetic complexes.
Data. Data accepted into the repository are ORCA and Gaussian output files (.out and .log text files), csv summary of the experimental data, csv chemical label files.
Community SimpNMR_DB serves all the researchers who are working with paramagnetic metal complexes and computational chemistry (ab initio, machine learning).
Submissions. Inputs are validated and reviewed manually by PSDI partners, and the above-mentioned community curates the database.
Data size. It is highly unlikely that the data for each entry will exceed 1 GB.