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 | 2019-11-18T10:51:55Z | - |
| dc.date.available | 2021-05-07T14:23:43Z | - |
| dc.date.created | 2019-11-18T11:51:54.136+01:00 | - |
| dc.date.issued | 2019-11-18T11:51:54.136+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/21583 | - |
| dc.description | Isomer 3a of the two-layers model (A) of COFbpy, k-points 1x1x3 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-142 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | COFbpy-A-isomer-3a | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-11-18T10:51:55Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -1570.35093123 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C128H76N16 | 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: | COF-bpy-Mn_for_eCO2RR - DOI: 10.19061/iochem-bd-1-142 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/21583
Item files in Browse 
HTML5 resume (see conditions inside)