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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71 to 80 of 3,636 Results
145.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 2.4 MB - MD5: f99412ae9b9601565979dbbe019d931b
146.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 838.9 KB - MD5: c73af3f46c5b59db193d737414181dbe
147.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 563.1 KB - MD5: ef391cbe22a82dbc3b25a4595df97efb
148.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 566.3 KB - MD5: 2f623b532c57f5c150121ed2982d29c5
149.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: 39e69093b839ba9daf80206cbe9544d7
14.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 635.4 KB - MD5: 77160d197c85d6cf6294cce5a23cfdf2
150.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 6.2 MB - MD5: 39b76f22e411aeb7c629682f9b73b51b
151.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 842.1 KB - MD5: 9652a98e4bbbd212e2e2318809c6f0be
152.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: eaf9fd42846103088b697d92732b8bd1
153.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: fdf9438fd656a0f0eacb252829853df3
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