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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141 to 150 of 3,636 Results
20.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 882.7 KB - MD5: 1ccf7a1112533faeeb7a05c59355155c
210.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 2.3 MB - MD5: fa501dadc6231ec25933a1d1a9747dae
211.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 3.3 MB - MD5: 7a196df2f79213ecce578cc7a359c75e
212.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: 1a62f7aa9a00fa2f8b8deade2b9f827c
213.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 1.5 MB - MD5: 39468e75a021c107306a348994dce60e
214.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 1.5 MB - MD5: de1ff5c9ecc788d1e7f301bcfccb72b1
215.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 2.8 MB - MD5: 9e82d8b4e0a580240ed2df2351c84a0f
216.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 955.8 KB - MD5: a94f6d11ee9a14d310b6a00eea4e9c45
217.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 1.3 MB - MD5: eaceb736ce131dcf6e637bb54233fd69
218.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 618.0 KB - MD5: be53a406d6bfa8a6375871b08cde667c
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