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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3,531 to 3,540 of 3,643 Results
3633.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.4 MB - MD5: 05f1e19ebefe723e32a47536e2f8196a
3634.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 2.5 MB - MD5: 13d60e13ff2ca9821c4d5e4db839977c
3635.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 3.8 MB - MD5: b8c6a6ae6ad366b295d3a4874131a0e4
3636.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 2.2 MB - MD5: 71e88915ebe51fde30e0083ca51ddcf9
3637.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 637.4 KB - MD5: c92fbbe043495bd24c4370891d4b078d
3638.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: 7873a076df99977ea8cd2bbc112fc5ec
3639.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 280.2 KB - MD5: 85e1627d1fd537bd3f9ab7d513a96f28
3640.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: 5f04b49a33b0b61ce7ab8cf7d8b4e785
3641.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1018.5 KB - MD5: 6d605df44b95b104bbde583df8ebc11d
3642.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 3.8 MB - MD5: e997969db80deace314fb314a4ccbb19
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