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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3,581 to 3,590 of 3,643 Results
3685.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 717.6 KB - MD5: c8f40f518cd602f2ff8d269a20d422e0
3686.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 937.3 KB - MD5: 15917e8a61a555cefbca796e404cec15
3687.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 897.4 KB - MD5: 1e363f8cd7a589417ce833a1fa1010ec
3688.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 2.8 MB - MD5: d957c234a2816e4675c1f70d2041623a
3689.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 765.5 KB - MD5: 0b2c689095c2067e20a5a52399b6c322
3690.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: 4ede4639b4d3331da7ff6e3be68ff8d5
3691.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 815.6 KB - MD5: 4ec7fbee99308d475523d7bbfafa4af0
3692.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 999.6 KB - MD5: 7856f6b55da890d7f07bbe314a68b458
3693.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 744.7 KB - MD5: 15263b6cb783748af2dad0d0b4c4ee5d
3694.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: 4be298937c88b895399e5f87c8895edc
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