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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101 to 110 of 3,649 Results
167.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 1.9 MB - MD5: 6c11aaa8cdd6818b45edfd4c6b66de70
168.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 3.6 MB - MD5: 988a7b1247634262f5537dc356d38ee4
169.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: b89b5f72e0e8a12c4d6ddb77bdbb41e8
16.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: fae5eb6fbbdc65812d0e11470928bff2
171.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 3.3 MB - MD5: aa7886b27842547d386a0594ca817bd7
172.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: 88d6fcbc7ca0bab48b4b476a4d99a675
173.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 598.6 KB - MD5: e58143bfae4dc3eb02fd9811064a9102
174.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 3.6 MB - MD5: 69d6d6d27c843133c162cfc23b47e42d
175.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 993.5 KB - MD5: 7884cdfe815e1a5134b03e0408af5893
176.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 3.6 MB - MD5: 6a0b872d589cbe9a1df72dc15cdbdb37
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