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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bandeira, Nuno | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-08-16T13:24:57Z | - |
| dc.date.available | 2024-08-16T13:24:57Z | - |
| dc.date.created | 2024-08-16T15:24:54.241011+02:00 | - |
| dc.date.issued | 2024-08-16T15:24:54.241011+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/328085 | - |
| dc.description | Re(CO)3Cl-L1 | - |
| dc.publisher | Faculdade de Ciências, Universidade de Lisboa | - |
| dc.relation | Journal: Inorg. Chem. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-397 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Luminescence | - |
| dc.subject | TDDFT | - |
| dc.subject | Excited states | - |
| dc.subject | spin-orbit coupling | - |
| dc.subject | Rhenium | - |
| dc.title | /Emission_properties SOC_Root_44_Geometry | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-08-16T13:24:57Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0 | en |
| cml.program.other | STABLE | en |
| cml.method | TDDFT | en |
| cml.basisset | x2c-tzvpall | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -20559.94692370 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C11H6BrClN3O3Re | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Rhenium_tricarbonyl_+_L1 - DOI: 10.19061/iochem-bd-6-397 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/328085
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