This dataverse contains all data required to replicate the analysis conducted in Muellers et al.'s 2026 publication "Using NMR to predict molecular reactivity" (DOI). Several items below were sourced from other open source datasets, as indicated.
Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Advanced Search

1 to 7 of 7 Results
ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Sep 15, 2026
Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000", https://doi.org/10.60600/YU/AAJPLH, Yale Dataverse, V1
.log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 0-1,000
ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 1,000-2,000
Sep 15, 2026
Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 1,000-2,000", https://doi.org/10.60600/YU/JO6GQT, Yale Dataverse, V1
.log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 1,000-2,000
ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 2,000-3,000
Sep 15, 2026
Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 2,000-3,000", https://doi.org/10.60600/YU/0ZBQUE, Yale Dataverse, V1
.log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 2,000-3,000
ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Sep 15, 2026
Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636", https://doi.org/10.60600/YU/AESWHY, Yale Dataverse, V1
.log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 3,000-3,636
Experimental NMR chemical shifts from Kuhn S. and Schlörer, N. E (2015)
Sep 15, 2026
Muellers, Tobias, 2026, "Experimental NMR chemical shifts from Kuhn S. and Schlörer, N. E (2015)", https://doi.org/10.60600/YU/LAF3FO, Yale Dataverse, V1
This entry points to the dataset used to obtain experimental NMR chemical shifts: https://sourceforge.net/projects/nmrshiftdb2/files/data/
NMR shielding tensors for QM9-NMR dataset from Gupta, A. et al. (2021)
Sep 15, 2026
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
This entry points to the dataset used to obtain QM9 NMR shielding tensors: https://moldis-group.github.io/qm9nmr/
QM9 HOMO-LUMO energy gaps from Ramakrishnan, R. et al. (2014)
Sep 15, 2026
Muellers, Tobias, 2026, "QM9 HOMO-LUMO energy gaps from Ramakrishnan, R. et al. (2014)", https://doi.org/10.60600/YU/LG4T8K, Yale Dataverse, V1
This entry points to the dataset used to obtain QM9 HOMO-LUMO energy gaps: https://doi.org/10.6084/m9.figshare.978904
Add Data

Log in to create a dataverse or add a dataset.

Log In
Share Dataverse

Share this dataverse on your favorite social media networks.

Link Dataverse
Reset Modifications

Are you sure you want to reset the selected metadata fields? If you do this, any customizations (hidden, required, optional) you have done will no longer appear.