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 3,636 Results
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
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
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