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Referenced by:
Manuscript title: What is the nature of the uranium(iii)–arene bond?
Journal: Chem. Sci.
DOI: 10.1039/D3SC04715F
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Vlaisavljevich, Bess | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-12-06T18:00:37Z | - |
| dc.date.available | 2023-12-21T09:33:03Z | - |
| dc.date.created | 2023-12-06T19:00:34.757+01:00 | - |
| dc.date.issued | 2023-12-06T19:00:34.757+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/314776 | - |
| dc.description | pbe0d3 | - |
| dc.publisher | University of Manchester | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | University of South Dakota | - |
| dc.relation | Original title: What is the nature of the uranium(iii)–arene bond? DOI: 10.1039/D3SC04715F Journal: Chem. Sci. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-321 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D3SC04715F | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | multireference methods | - |
| dc.subject | CASPT2 | - |
| dc.subject | arene | - |
| dc.subject | density functional theory | - |
| dc.subject | uranium | - |
| dc.subject | coordination complexes | - |
| dc.title | adf-pbe0-d3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-06T18:00:37Z | - |
| cml.program.name | AMS | en |
| cml.program.version | 2022.103 | en |
| cml.program.other | r104886 | en |
| cml.method | PBE | en |
| cml.basisset | TZP | en |
| cml.multiplicity | 4 | en |
| cml.spintype | UNrestricted | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1.968267 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C12H30B3U | 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: | unsupported-uranium-arene - DOI: 10.19061/iochem-bd-6-321 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/314776
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