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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Novotny, Jan | |
| dc.date.accessioned | 2026-02-06T10:12:54Z | - |
| dc.date.available | 2026-02-06T11:12:33.16191+01:00 | |
| dc.date.available | 2026-02-06T10:12:54Z | - |
| dc.date.created | 2026-02-06T11:12:33.16191+01:00 | |
| dc.date.issued | 2026-02-06T11:12:33.16191+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/485738 | - |
| dc.description.abstract | unrestricted ZORA optimization and population analysis of EQ1 | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-622 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | EQ1_ADF_ZORAopt | |
| dc.type | dataset | |
| cml.program.name | AMS | |
| cml.program.version | 2024.102 | |
| cml.program.other | r122055 | |
| cml.method | PBE0 == Not Default == | |
| cml.basisset | TZ2P | |
| cml.multiplicity | 2 | |
| cml.spintype | UNrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -214.691085 | |
| cml.energy.units | eV | |
| cml.formula.generic | C9H13Cl2N2O2Ru | |
| cml.calculationtype | Single point | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Isomers_Ru_acac - DOI: 10.19061/iochem-bd-6-622 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/485738
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