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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Novotny, Jan | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-02-21T15:23:51Z | - |
| dc.date.available | 2024-02-21T15:23:51Z | - |
| dc.date.created | 2024-02-21T16:23:49.286+01:00 | - |
| dc.date.issued | 2024-02-21T16:23:49.286+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/319551 | - |
| dc.description | UKS PBE0/def2TZVPP/vac + ADF output (SO-ZORA) | - |
| dc.publisher | Masaryk University, Brno, Czechia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-342 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | CH3_opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-02-21T15:23:51Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.4 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-TZVPP | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1455.46550587 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C7H16Cl2N3Ru | 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: | Mechanism_FC_in_TM_complexes - DOI: 10.19061/iochem-bd-6-342 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/319551
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