Data from: Zero-field NMR and millitesla-SLIC spectra for > 200 molecules from density functional theory and spin dynamics

This dataset contains DFT-calculated nuclear magnetic resonance (NMR) parameters--specifically J-coupling constants and chemical shifts in .sxml format and Matlab simulation scripts--for over 200 small organic molecules. Molecular structures were initially taken from the TABS database and optimized within the FHI-aims code (using PBE + Tkatchenko-Scheffler corrections) before computing J-couplings and chemical shifts with dedicated NAO-J-4 and NAO-VCC-5Z basis sets. From these parameters Spinach (in MATLAB) was used to simulate both Spin-Lock Induced Crossing (SLIC) spectra (for homonuclear proton systems) and Zero-to-Ultra-Low-Field (ZULF) NMR spectra (for 1H-13C systems). The data provide insight into how J-coupling-based spectral features can aid low-field NMR identification of small molecules and include all relevant input files and scripts for reproducibility.