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

3,591 to 3,600 of 3,636 Results
3699.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 640.7 KB - MD5: 18ae48b5034b273973d9cf2076a1218c
3700.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 700.2 KB - MD5: b781d3754313567637fbbd0c9b798fc9
3701.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 3.5 MB - MD5: 346b91c964e13d552c773b2834340650
3702.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 2.9 MB - MD5: 2b9968b6ea3df9971bb229f5eb2bd7b2
3703.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: bf3f2c43e8bbdac540e8e6054e010c55
3704.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 762.4 KB - MD5: 42c44403d86bc3f46b616a1f81be37db
3705.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.3 MB - MD5: b122b3c9af8db7d7e9164ca354d9f7af
3706.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: 17e952e10da88a799329444e172e415f
3707.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: fa8dd0bce5eaffa7234bb4ffe3922bea
3708.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 777.2 KB - MD5: f5e9f18c69e7f98c4697001c56ede00e
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.