ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño, Manuel | - |
| dc.date.accessioned | 2018-03-26T10:27:25Z | - |
| dc.date.available | 2018-05-29T08:04:47Z | - |
| dc.date.created | 2018-03-26T12:27:23.525+02:00 | - |
| dc.date.issued | 2018-03-26T12:27:23.525+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/9105 | - |
| dc.description | Pd alkyl (k-point mesh 2x2x1) | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-70 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | A6 | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-03-26T10:27:24Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.5 | en |
| cml.program.other | 31Mar14 (build Jul 4 2017 09:52:38) complex | en |
| cml.method | PBE | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -633.56975145 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C7H12O3Pd100 | en |
| cml.calculationtype | Frequencies | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Pd-P - DOI: 10.19061/iochem-bd-1-70 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/9105
Item files in Browse 
HTML5 resume (see conditions inside)