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Manuscript title: The Influence of Phosphorus Substituents on the Structures and Solution Speciation of Trivalent Uranium and Lanthanide Phosphinodiboranates
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Vlaisavljevich, Bess | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-07-24T19:15:53Z | - |
| dc.date.available | 2023-11-30T21:55:41Z | - |
| dc.date.created | 2023-07-24T21:15:51.004+02:00 | - |
| dc.date.issued | 2023-07-24T21:15:51.004+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/305325 | - |
| dc.description | small-nd-et-dimer | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | University of South Dakota | - |
| dc.relation | Original title: The Influence of Phosphorus Substituents on the Structures and Solution Speciation of Trivalent Uranium and Lanthanide Phosphinodiboranates DOI: 10.1021/acs.inorgchem.3c02773 Journal: Inorg. Chem. | * |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.3c02773 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Uranium | - |
| dc.subject | f-element | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Lanthanides | - |
| dc.title | small-nd-et-dimer | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-07-24T19:15:53Z | - |
| cml.program.name | TURBOMOLE | en |
| cml.program.version | 7.3 | en |
| cml.method | U-DFT | en |
| cml.basisset | def2-TZVP | en |
| cml.basisset | def2-SV(P) | en |
| cml.multiplicity | 1 | en |
| cml.charge | -0.000000 | en |
| cml.energy.value | -4440.454559844 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C24H96B12Nd2P6 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | DFT Data: The Influence of Phosphorus Substituents on the Structures and Solution Speciation of Trivalent Uranium and Lanthanide Phosphinodiboranates | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/305325
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