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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mulks, Florian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-04-24T15:27:31Z | - |
| dc.date.available | 2024-07-08T18:48:58Z | - |
| dc.date.created | 2024-04-24T17:27:28.965+02:00 | - |
| dc.date.issued | 2024-04-24T17:27:28.965+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/320240 | - |
| dc.publisher | Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, 52074 Aachen | - |
| dc.relation | Original title: Hard and Soft Electrons and Holes DOI: 10.1016/j.chempr.2024.06.013 Journal: Chem | * |
| dc.relation.uri | http://dx.doi.org/10.1016/j.chempr.2024.06.013 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | nitrobenzene-2e | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-04-24T15:27:31Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.4 | en |
| cml.program.other | RELEASE | en |
| cml.basisset | def2-QZVPP | en |
| cml.basisset | def2-QZVPP/C | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 2 | en |
| cml.energy.value | -434.66352759 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6H5NO2 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Computational Data for Hard and Soft Electrons and Holes - DOI: 10.19061/iochem-bd-6-328 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320240
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