Ready-to-use data for two large NMR chemical shift benchmarks (NS372 and TM70)

This directory contains the input structures (in Cartesian coordinates) and molecular charges for the molecules contained in the NS372 main-group NMR shielding/shift benchmark (An extended benchmark set of main-group nuclear shielding constants and its use to evaluate DFT methods C. J. Schattenberg, M. Kaupp J. Chem. Theory Comput. 2021, 17, 7602-7621. DOI: 10.1021/acs.jctc.1c00919) and for the TM70 benchmark set of 3d transition-metal NMR shifts (Systematic evaluation of modern density functional methods for the computation of NMR shifts of 3d transition-metal nuclei C. J. Schattenberg, M. Lehmann, M. Bühl, M. Kaupp J. Chem. Theory Comput. 2022, 18, 273-292. DOI: 10.1021/acs.jctc.1c00964.). With these structures and charges, researchers can set up their own benchmarking of quantum-chemical methods with their code and methods of choice.