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ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Sep 15, 2026 - Data for: Using NMR to predict molecular reactivity
Muellers, Tobias, 2026, "ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000", https://doi.org/10.60600/YU/AAJPLH, Yale Dataverse, V1
.log files for completed DFT calculations using the ωB97X-D functional and def2svp basis set58 as implemented in Gaussian 16: files 0-1,000
0.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 515.3 KB - MD5: ab574b5e538dc41de0d1a9839ab73155
1000.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 411.3 KB - MD5: 49f2fbdc5d923c050cc80420e900a76a
1001.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 778.2 KB - MD5: 2e79f550442cfe2f77f063cddfaf1bbd
1002.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 995.0 KB - MD5: dbd1d3930a66e0bd00d199304d8989e7
1003.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: 3290a8b13d1fc7967196fa1177bd5631
1004.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: 6a0834c6196f7b0bb887f44438144245
1005.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: cd8da6060f8a6ab052ce87e64b3abfe9
1006.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 3.2 MB - MD5: 354333e2e3928ad8acc6515e64bdb1f6
1007.com_output.log
Sep 15, 2026 - ωB97X-D-computed HOMO-LUMO energy gaps for curated NMRShiftDB2 molecules: files 0-1,000
Unknown - 5.7 MB - MD5: 02db38e20a75ad751aaa100f1963ccb5
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