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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3,591 to 3,600 of 3,643 Results
3695.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 957.4 KB - MD5: 6d788ddc02f029014b4cca0498b1c9a6
3696.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 683.7 KB - MD5: de90d9199325ff391bd7e0aa1e3cf08b
3697.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 802.2 KB - MD5: 2bdb834435e30e1e578cb883c16cec89
3698.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 893.1 KB - MD5: c8fda4c5b69ec37905c6bd41104c454b
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
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