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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3,601 to 3,610 of 3,636 Results
3709.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 700.0 KB - MD5: 48d9b730d907354bb8e31ac60037913c
3710.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: 9bde239088c284afc4508e330c098ee6
3711.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: 1d29263907de1e501a54efd25e05f908
3712.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: 0e07a16d60f2f209fde68a72fda6d08b
3713.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 963.4 KB - MD5: 9a11af0d1d718241d20446393692e102
3714.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 724.6 KB - MD5: 4297fd6dfabd5c0eee2e456ff05bcacb
3715.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: 08f85a4c5d45a43ebc4833809a1f4230
3716.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: 88c03b5b4f0a9ca9527feb32e64a6aea
3717.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 887.7 KB - MD5: c7209c45993814fa50183b6f4db7dc85
3718.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 976.9 KB - MD5: 71cc2c2984d5d64ca8e607ab9fe1bc1a
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