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| Datafile metadata | How to use this sheet Details on how to use this sheet and what the cells mean can be found by visiting: | ||||||||
| Data File Title: | samples-publish250325_D.SIM.xlsx | ||||||||
| Data File Description: | Batch sample publishing | ||||||||
| Project SEEK ID: | https://fairdomhub.org/projects/221 | ||||||||
| Master metadata sheet guide | |||||||||
| Associated Assay | |||||||||
| Existing Assay SEEK ID: | https://fairdomhub.org/assays/2579 | ||||||||
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| New Assay metadata | |||||||||
| Study SEEK ID: | |||||||||
| Assay Title: | |||||||||
| Assay Description: | |||||||||
| Assay type: | Experimental_assay_type | Powered by: | |||||||
| Technology type: | Technology_type | ||||||||
| SOP SEEK ID: | |||||||||
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| UID | File_PrimaryData | Link_PrimaryData | Checksum_PrimaryData | Scientist | Software | Type | Parent | MolecularStructure | Protocol | TotalEnergy | TotalEnergyUnits | HOMOEnergy | HOMOEnergyUnits | LUMOEnergy | LUMOEnergyUnits | Charge | Multiplicity | LevelofTheory | BasisSet |
| D.SIM-250304SWA-1 | 2p1.out | https://zenodo.org/records/14968746/files/2p1.out?download=1 | b47574dd3f1258216628ef6414793dec | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-9 | https://zenodo.org/records/14968746/files/2p1.png?download=1 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -474.662444428 | Hartree | 4.39191 | eV | 4.50274 | eV | 0 | 1 | P OPT B3LYP/6-31G* EM=GD3 | 6-31G* |
| D.SIM-250304SWA-2 | 3p.out | https://zenodo.org/records/14968746/files/3p.out?download=1 | 22dc74a6fc428b4f46fe0122d46a4f42 | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-3; CHM-250304SWA-4; CHM-230224SWA-18 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -938.323775869 | Hartree | 4.49962 | eV | 4.7447 | eV | 0 | 1 | P OPT B3LYP/6-31G(D) EM=GD3 | 6-31G(D) | |
| D.SIM-250304SWA-3 | NDMA.out | https://zenodo.org/records/14968746/files/NDMA.out?download=1 | abba56870c91d53b3ac5cff7b697a4b9 | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-230224SWA-18 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -264.478809664 | Hartree | 4.21183 | eV | 4.34341 | eV | 0 | 1 | OPT B3LYP/6-31G* EM=GD3 | 6-31G* | |
| D.SIM-250304SWA-4 | P1-G.out | https://zenodo.org/records/14968746/files/P1-G.out?download=1 | 27bcde083a220990820cbcb8cdccf4b9 | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-10 | https://zenodo.org/records/14968746/files/P1-G.png?download=1 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -728.127446279 | Hartree | 4.45831 | eV | 4.7528 | eV | 0 | 1 | OPT B3LYP/6-31G* EM=GD3 | 6-31G* |
| D.SIM-250304SWA-5 | P1.out | https://zenodo.org/records/14968746/files/P1.out?download=1 | a591559abcf639de19b8ff96a5e60338 | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-10 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -0.215202919299 | Hartree | 0.25907 | eV | 0.26096 | eV | 0 | 1 | OPT PM6 | ||
| D.SIM-250304SWA-6 | P2-G.out | https://zenodo.org/records/14968746/files/P2-G.out?download=1 | d78aff10b67fe02a457bf23eda9e8458 | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-10 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -728.127186313 | Hartree | 4.4477 | eV | 4.73842 | eV | 0 | 1 | OPT B3LYP/6-31G* EM=GD3 | 6-31G* | |
| D.SIM-250304SWA-7 | P2.out | https://zenodo.org/records/14968746/files/P2.out?download=1 | a3b0ba82366ec775ecab43f2537d0c7e | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-10 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -0.211198693936 | Hartree | 0.2622 | eV | 0.26758 | eV | 0 | 1 | OPT PM6 G09DEFAULTS | ||
| D.SIM-250304SWA-8 | P3.out | https://zenodo.org/records/14968746/files/P3.out?download=1 | 22144379d16d8882f6f7f6e5590be78f | Zhewen Guo | Gausssian 09 | Density Functional Theory | CHM-250304SWA-10 | https://pubs.acs.org/doi/suppl/10.1021/acssensors.4c02462/suppl_file/se4c02462_si_001.pdf | -0.216255705774 | Hartree | 0.25158 | eV | 0.25352 | eV | 0 | 1 | OPT PM6 G09DEFAULTS | ||
