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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31 to 40 of 3,636 Results
105.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 601.0 KB - MD5: e032add09f297d7f55cb2a7c583eebbd
106.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 2.1 MB - MD5: 150649c50ea042468eb6354ea836dbee
108.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 1.0 MB - MD5: dc506ccf3ba3b634121216d0b39413f3
109.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 2.0 MB - MD5: d2922134b33a906375a25652dc7be81d
10.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 700.1 KB - MD5: ac1803a9c5e091524f903e3da89cb8a5
110.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 754.4 KB - MD5: a1b3525eb9fe2c335c7f88d605fbaaf1
111.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 3.9 MB - MD5: 0fffd71ee3436b5fa647789e1094108f
112.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 2.5 MB - MD5: d791c4c8792eb95ec69b5631723cccfc
113.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 4.0 MB - MD5: e75ad5ec45e26d0acb891ebacf57384c
114.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 705.0 KB - MD5: 12cf2680ee57402c3961b4097eb980b4
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