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.
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3,641 to 3,649 of 3,649 Results
3739.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.8 MB - MD5: ce6b7e29a2d92c89758b93f0e24daf69
3740.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 959.1 KB - MD5: b2e60b96fc11acab7a888783d6d3ba83
3741.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 5.6 MB - MD5: 010e7324be8be8bbfae1576e046d3682
3742.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.5 MB - MD5: 9c36801240df7354507430e144e1b016
3743.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.5 MB - MD5: 79215891559582b9b7058fe660de4ac0
3744.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.5 MB - MD5: 9d7687ae2e7db2e510cdfc5b1cd75006
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
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