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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Seemakurthi, Ranga Rohit | |
| dc.date.accessioned | 2025-10-13T10:54:43Z | - |
| dc.date.available | 2026-07-26T19:07:30Z | - |
| dc.date.created | 2025-10-13T12:51:34.311212+02:00 | |
| dc.date.issued | 2025-10-13T12:51:34.311212+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/108004 | - |
| dc.description.abstract | neb | |
| 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 | /SD_Fe/001/NEB/CO+H_surf_CHO neb | |
| dc.type | dataset | |
| cml.program.name | vasp | |
| cml.program.version | 5.4.4 | |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | |
| cml.method | DFT | |
| cml.shelltype | Open shell | |
| cml.energy.value | -464.07615104 | |
| cml.energy.units | eV | |
| cml.formula.generic | CH15Br32Fe37O15 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 8 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | LCH_metals - DOI: 10.19061/iochem-bd-1-391 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/108004
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