ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ibáñez-Alé, Enric | - |
| dc.date.accessioned | 2024-06-14T16:02:56Z | - |
| dc.date.available | 2024-10-25T10:27:55Z | - |
| dc.date.created | 2024-06-14T18:02:55.002748+02:00 | - |
| dc.date.issued | 2024-06-14T18:02:55.002748+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/70192 | - |
| dc.description | Cu(100) with 0.50 ML OH coverage CO on bridge and CO on bridge coupling to Carbon-bind transition state | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /NEBs Cu100_0_50ML-CO_B-CO_B-Cbind-ts | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-06-14T16:02:56Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.formula.generic | C2H16Cu160O18 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Cu_OH_CO - DOI: 10.19061/iochem-bd-1-315 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/70192
Item files in Browse 
HTML5 resume (see conditions inside)