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Manuscript title: Isolation of an Np4+ sigma-benzyl complex
Journal: Chem. Commun.
DOI: 10.1039/d6cc03345h
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | O'Leary, Cara | |
| dc.contributor.author | Vlaisavljevich, Bess | |
| dc.date.accessioned | 2026-05-20T14:07:05Z | - |
| dc.date.available | 2026-07-01T14:56:05Z | - |
| dc.date.created | 2026-05-20T14:06:45.07138Z | |
| dc.date.issued | 2026-05-20T14:06:45.07138Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/494661 | - |
| dc.description.abstract | Neptunium benzyl -- geometry optimization | |
| dc.description.sponsorship | National Nuclear Security Administration (NNSA) | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.description.sponsorship | The University of Iowa | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: Isolation of an Np4+ sigma-benzyl complex DOI: 10.1039/d6cc03345h Journal: Chem. Commun. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-660 | - |
| dc.relation.isreferencedby | Award no. DE-NA0004151 | |
| dc.relation.uri | http://dx.doi.org/10.1039/d6cc03345h | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /NpBn NpBn-geopt | |
| dc.type | dataset | |
| cml.program.name | AMS | |
| cml.program.version | 2024.105 | |
| cml.program.other | r241119 | |
| cml.method | PBE | |
| cml.multiplicity | 4 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -950.833203 | |
| cml.energy.units | eV | |
| cml.formula.generic | C49H103N12NpP3 | |
| cml.calculationtype | Frequencies | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | np-alkyls - DOI: 10.19061/iochem-bd-6-660 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/494661
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