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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Anton, Pozdeev | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-03-28T21:51:26Z | - |
| dc.date.available | 2025-03-28T21:51:26Z | - |
| dc.date.created | 2025-03-28T22:51:24.554392+01:00 | - |
| dc.date.issued | 2025-03-28T22:51:24.554392+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/438701 | - |
| dc.description | X_position,_F_group,_Lu_complex | - |
| dc.publisher | Vanderbilt University | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | X_position,_F_group,_Lu_complex | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-03-28T21:51:26Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.4 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-SVPD | en |
| cml.basisset | def2/JK | en |
| cml.basisset | def2/J | en |
| cml.basisset | def2-SVPD/C | en |
| cml.basisset | cpcm(water) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -2142.39163436 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C18H16F2LuN7O11 | en |
| cml.calculationtype | Single point Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | EWG_EDG_Ligand_Modification | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/438701
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