Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Schäfer, Tobias | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-04-09T15:01:32Z | - |
| dc.date.available | 2021-07-02T12:48:14Z | - |
| dc.date.created | 2021-04-09T17:01:29.486+02:00 | - |
| dc.date.issued | 2021-04-09T17:01:29.486+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197747 | - |
| dc.description | RPA correlation energy of triplet O2 | - |
| dc.publisher | Institute for Theoretical Physics, TU Wien, Austria | - |
| dc.publisher | Institute of Chemical Research of Catalonia, Spain | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-86 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /O2 RPAc_O2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-04-09T15:01:32Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 6.0.8 | en |
| cml.program.other | 29Jun18 (build Feb 12 2019 18:48:11) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.formula.generic | O2 | 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: | ceria_reduction_many-electron_correlation - DOI: 10.19061/iochem-bd-6-86 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/197747
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