ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bandeira, Nuno | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-07-01T11:41:26Z | - |
| dc.date.available | 2022-07-01T11:41:26Z | - |
| dc.date.created | 2022-07-01T13:41:23.38+02:00 | - |
| dc.date.issued | 2022-07-01T13:41:23.38+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216349 | - |
| dc.description | Equilibrium Geometry - State 24A Singlet | - |
| dc.publisher | BioISI – BioSystems and Integrative Sciences Institute, Faculdade de Ciências da Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal. | - |
| dc.publisher | School of Chemistry, University of Glasgow, Glasgow G12 8QQ, U.K. | - |
| dc.publisher | Section of Inorganic and Analytical Chemistry, University of Ioannina, Ioannina 45110, Greece | - |
| dc.publisher | Department of Chemistry, University of Cyprus, Nicosia 1678, Cyprus | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-147 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | DFT | - |
| dc.subject | Hafnium | - |
| dc.subject | Luminescence | - |
| dc.title | Hf6 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-07-01T11:41:26Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2019 | en |
| cml.method | PBEc revPBEx | en |
| cml.basisset | TZP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 2 | en |
| cml.formula.generic | C42H42Hf6N6O29 | 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: | Hafnium_oxo_clusters - DOI: 10.19061/iochem-bd-6-147 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216349
Item files in Browse 
HTML5 resume (see conditions inside)