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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Seemakurthi, Ranga Rohit | - |
| dc.date.accessioned | 2025-02-14T07:47:09Z | - |
| dc.date.available | 2026-09-24T08:23:42Z | - |
| dc.date.created | 2025-02-14T08:46:58.703498+01:00 | - |
| dc.date.issued | 2025-02-14T08:46:58.703498+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/96641 | - |
| dc.description | 2K | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /MD 2K | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-02-14T07:47:08Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -1736.84764563 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H174Cu128O87K2 | en |
| cml.calculationtype | Ab-Initio Molecular Dynamics | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Interfacial water for CO2R - DOI: 10.19061/iochem-bd-1-370 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/96641
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