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Manuscript title: Quantum chemical insights into hexaboride electronic structures: correlations within the boron p-orbital subsystem
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Petersen, Thorben | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2022-06-30T09:56:35Z | - |
| dc.date.available | 2022-06-30T09:56:35Z | - |
| dc.date.created | 2022-06-30T11:56:31.243+02:00 | - |
| dc.date.issued | 2022-06-30T11:56:31.243+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216344 | - |
| dc.description | YbB6 embedded cluster RHF starting orbitals for CASSCF | - |
| dc.publisher | Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, Helmholtzstr. 20, 01069 Dresden, Germany | - |
| dc.relation | Original title: Quantum chemical insights into hexaboride electronic structures: correlations within the boron p-orbital subsystem DOI: 10.1038/s42005-022-00979-z | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-146 | - |
| dc.relation.uri | http://dx.doi.org/10.1038/s42005-022-00979-z | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Boron | - |
| dc.subject | Ab initio calculations | - |
| dc.title | YbB6_RHF | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-06-30T09:56:34Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.3 | en |
| cml.program.other | RELEASE | en |
| cml.method | RHF | en |
| cml.basisset | CC-PVQZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -2 | en |
| cml.energy.value | -153.56587464 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | B6Yb8 | 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: | CaB6 and YbB6 hexaborides (CASSCF/MRCI) - DOI: 10.19061/iochem-bd-6-146 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216344
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