NMR shielding tensors for QM9-NMR dataset from Gupta, A. et al. (2021)

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Muellers, Tobias, 2026, "NMR shielding tensors for QM9-NMR dataset from Gupta, A. et al. (2021)", https://doi.org/10.60600/YU/F7RZYL, Yale Dataverse, V1
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Description
This entry points to the dataset used to obtain QM9 NMR shielding tensors: https://moldis-group.github.io/qm9nmr/
Subject Chemistry
Related Publication Cites: QM9NMR dataset (2025). QM9NMR. https://moldis-group.github.io/qm9nmr/doi: 10.17172/NOMAD/2021.10.16-1
Notes The citation for the original publication is: Gupta, A., Chakraborty, S., and Ramakrishnan, R. (2021). Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules. Mach. Learn.: Sci. Technol. 2, 035010. https://doi.org/10.1088/2632-2153/abe347.
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