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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño Maqueda, Manuel Angel | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2022-06-13T08:05:51Z | - |
| dc.date.available | 2023-02-08T06:25:39Z | - |
| dc.date.created | 2022-06-13T10:05:48.322+02:00 | - |
| dc.date.issued | 2022-06-13T10:05:48.322+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216320 | - |
| dc.description | COF-Co_quartet_PBE | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-142 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Electronic_structure/DFs COF-Co_quartet_PBE | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-06-13T08:05:51Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UPBEPBE | en |
| cml.basisset | DEF2TZVP DEF2SVP GEN | en |
| cml.multiplicity | 4 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -2527.14993689 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C24H22CoN4 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | COF-Co_hydroboration - DOI: 10.19061/iochem-bd-6-142 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216320
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