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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21 to 30 of 3,636 Results
1018.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 888.8 KB - MD5: c6cc0f8fcbcefc8c158512817a286f60
1019.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 1.8 MB - MD5: 91fabbad9ed0a0afc946adc45fba3267
101.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 669.0 KB - MD5: a9c726f3320e4ffe9ae1dc7081ce6d09
1020.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: 1c47aaf559283f4bfb24fd4376f314e9
1021.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 454.3 KB - MD5: dd6eb067a48ba8399260358d4f777a9a
1022.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 1.4 MB - MD5: 0d7e85177aada8d7df033a6413dac3e9
1023.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 1.7 MB - MD5: 06fef324499729267c7c3481c06e2a62
102.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 578.8 KB - MD5: 1726dc7cb63b379392d3278923e91592
103.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 800.8 KB - MD5: 3edcfd4b67eb631b6a312b237336beec
104.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 1.1 MB - MD5: b1f7caa55c0b0eabc4b4b456182d7ece
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