ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ruiz, Andrea | - |
| dc.date.accessioned | 2021-04-21T08:25:47Z | - |
| dc.date.available | 2021-05-03T15:29:23Z | - |
| dc.date.created | 2021-04-21T10:25:46.288+02:00 | - |
| dc.date.issued | 2021-04-21T10:25:46.288+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/29400 | - |
| dc.description | Fe1_CO_TS4 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | _Fe1_CO_TS4 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-04-21T08:25:47Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -1977.60252942 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C100H6FeN128O2 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Fe_CO_nuclearity - DOI: 10.19061/iochem-bd-1-197 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/29400
Item files in Browse 
HTML5 resume (see conditions inside)