ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Chen, Xingzhu | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-06-12T16:14:37Z | - |
| dc.date.available | 2023-06-12T16:14:37Z | - |
| dc.date.created | 2023-06-12T18:14:33.941+02:00 | - |
| dc.date.issued | 2023-06-12T18:14:33.941+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/302111 | - |
| dc.description | Ag(111)_*COOH | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Ag-COOH | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-06-12T16:14:37Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -218.48023116 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CHO2Ag64 | 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: | COOH_and__OCHO_on_Metal_electrode - DOI: 10.19061/iochem-bd-6-252 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/302111
Item files in Browse 
HTML5 resume (see conditions inside)