ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé Daura, Albert | |
| dc.date.accessioned | 2026-04-29T10:42:54Z | - |
| dc.date.available | 2026-04-29T12:42:46.649197+02:00 | |
| dc.date.available | 2026-04-29T10:42:54Z | - |
| dc.date.created | 2026-04-29T12:42:46.649197+02:00 | |
| dc.date.issued | 2026-04-29T12:42:46.649197+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/116506 | - |
| dc.description.abstract | NiO-110-ads | |
| dc.description.sponsorship | Institute of Chemical Research of Catalonia | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-426 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | NiO-110-ch3-c6h4-coo_h | |
| dc.type | dataset | |
| cml.program.name | vasp | |
| cml.program.version | 5.3.5 | |
| cml.program.other | 31Mar14 (build Oct 30 2014 12:56:31) complex | |
| cml.method | DFT | |
| cml.shelltype | Open shell | |
| cml.energy.value | -869.61878331 | |
| cml.energy.units | eV | |
| cml.formula.generic | C8H8Ni80O82 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | NiO-POM-bodipy - DOI: 10.19061/iochem-bd-1-426 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/116506
Item files in Browse 
HTML5 resume (see conditions inside)