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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91 to 100 of 3,649 Results
157.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: 8ce4210f68ae68c2b012a746cc60d63f
158.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: 518c47c22f9a7da33e7cdca52b55839f
159.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 6.4 MB - MD5: 1eef76eb96a7b97f16d4eb9961faee4e
15.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 457.7 KB - MD5: b796d5e93a8a8d7939aabc361f830430
160.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 2.6 MB - MD5: 7493c885c8987780ac53deff8925176d
161.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: bf2799a0ca73b98914b1fea7101dfa86
162.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 573.0 KB - MD5: 4194b9cb4662305807127dfe254908f6
163.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 3.4 MB - MD5: a3950d3300daa98584878d6a593def9e
164.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 710.0 KB - MD5: 56473145a8a26d8e92ef05903bea46ad
165.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 1.6 MB - MD5: fe5ff5d9a3945b90e3f8f99ba6ff24c5
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