ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Tangpakonsab, Parinya | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-01-30T18:06:45Z | - |
| dc.date.available | 2025-01-30T18:06:45Z | - |
| dc.date.created | 2025-01-30T19:06:42.744358+01:00 | - |
| dc.date.issued | 2025-01-30T19:06:42.744358+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/337524 | - |
| dc.description | step_5_ts2 | - |
| dc.publisher | Institute of Materials Chemistry, TU Wien | - |
| dc.publisher | Institute of Applied Physics, TU Wien | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-442 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /H2_oxidation 5_ts2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-01-30T18:06:45Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 6.2.1 | en |
| cml.program.other | 16May21 (build Mar 26 2024 00:22:47) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -406.00301203 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H2Ce16CuO32 | 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: | Cu_CeO2_SAC - DOI: 10.19061/iochem-bd-6-442 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/337524
Item files in Browse 
HTML5 resume (see conditions inside)