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

3,511 to 3,520 of 3,636 Results
3615.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 805.2 KB - MD5: 4f248239b1a53a7bfc6a49e71ced8a67
3616.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.6 MB - MD5: a0657cbc08d8315eeac2f99fec07e0bf
3617.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 529.7 KB - MD5: e86f8bbbb07054626e02292db9a42f47
3618.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 634.1 KB - MD5: f17e6a4ce379a54d252aecd34137991b
3619.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.2 MB - MD5: 7bfc1b584e6d9917730fa027dd3d6701
3620.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: 4b37f0f0d6d6c8a38c8318dbf6ffc233
3621.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 763.0 KB - MD5: 998c2a3406bf91297437acf0f8777f65
3623.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.0 MB - MD5: 6751d0ff2330c6f0d5defe5077021efa
3624.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.1 MB - MD5: 297ce6c4abf31ed7b5b584fd1c337817
3625.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: a9c5c9322853c67fd651862369dfd157
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.