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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Novotny, Jan | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-09-24T13:02:53Z | - |
| dc.date.available | 2024-09-24T13:02:53Z | - |
| dc.date.created | 2024-09-24T15:02:50.477906+02:00 | - |
| dc.date.issued | 2024-09-24T15:02:50.477906+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/328421 | - |
| dc.description | scan of NMR shielding of compound 4_aq being inserted into CB7, zip file contains set of geometries and extracted NMR values | - |
| dc.publisher | Faculty of Science, Masaryk University | - |
| dc.publisher | CEITEC Masaryk University | - |
| dc.publisher | National Centre for Biomolecular Research, Masaryk University | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-406 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | NMR_4aq@CB7 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-09-24T13:02:53Z | - |
| 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 | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 2 | en |
| cml.energy.value | -5495.90207464 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C53H54F5N31O15Pt | 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: | Pt(II)_coordination_compounds_and_cucurbituril_CB_7 - DOI: 10.19061/iochem-bd-6-406 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/328421
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