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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3,561 to 3,570 of 3,643 Results
3665.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 981.5 KB - MD5: 8464246f6c2fb7e5949923a8e650944d
3666.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 2.7 MB - MD5: d0458c467c9a82a28796d0e806605a84
3667.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: dd5978c122faaa6819f82395be8dc56e
3668.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 721.4 KB - MD5: a9913119465c49992fa3272d8300e515
3669.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: 1675adecf89769956f3bcb1ecf32dd94
3670.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: a948e147060051242bfeb9f0d37b28f9
3671.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 4.5 MB - MD5: 73d30f635871d66736f7ef39d76eaa28
3672.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.9 MB - MD5: db10de7a0c6610a3ab1017574c940079
3673.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 5.4 MB - MD5: 64fb80e62818b20b93e15ef3ec439298
3674.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 662.0 KB - MD5: 66639f3dfb6414096057690c2cc1c904
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