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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Novotny, Jan | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-08-16T16:56:07Z | - |
| dc.date.available | 2022-08-16T16:56:07Z | - |
| dc.date.created | 2022-08-16T18:56:03.934+02:00 | - |
| dc.date.issued | 2022-08-16T18:56:03.934+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216902 | - |
| dc.description | trans-RuCl4(4-COOHPy)2: 2c calculation of g-tensor (SO-ZORA/PBE0/TZ2P/COSMO), evaluation of hyperfine shift on H atoms of bound cyclodextrines (alpha, beta and gamma) in specified orientation using point-dipol approximation | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-157 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 1a | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-08-16T16:56:07Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2019 | en |
| cml.method | PBE0 == Not Default == | en |
| cml.basisset | TZ2P | en |
| cml.multiplicity | 1 | en |
| cml.spintype | UNrestricted | en |
| cml.charge | -1 | en |
| cml.formula.generic | C12H9Cl4N2O4Ru | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ru_CD - DOI: 10.19061/iochem-bd-6-157 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216902
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