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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3,481 to 3,490 of 3,643 Results
3580.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 3.4 MB - MD5: 8a850ceeb3ccb556d2f4132a6f976861
3581.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.7 MB - MD5: d81429902025051f9ad67e7f40b82ee4
3582.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 955.2 KB - MD5: 87c075304101f9a682c5f829584036ef
3583.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 681.9 KB - MD5: ab43b041842be037eeef8c35f3cdb833
3584.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 573.1 KB - MD5: 75f3a72dfc439eb3157523f9d94fd2dc
3585.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.1 MB - MD5: 6436b7547a6d64aea6e4b92024b7be43
3586.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 949.4 KB - MD5: fc73f57a3b414c9a446a5c406415e3c5
3587.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.2 MB - MD5: 8a0301f70533a1c78aae93e25ce5872d
3588.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: dcf086bc93de0a2d9e606de030a58135
3589.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 3,000-3,636
Unknown - 1.1 MB - MD5: 89f81e490e9ed333256952a3ece3f066
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