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Ready-to-use data for two large NMR chemical shift benchmarks (NS372 and TM70)
Schattenberg, Caspar Jonas; Kaupp, Martin (Contributor)
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.
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