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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dattila, Federico | - |
| dc.date.accessioned | 2022-01-19T18:48:16Z | - |
| dc.date.available | 2023-02-14T07:56:53Z | - |
| dc.date.created | 2022-01-19T19:48:14.771+01:00 | - |
| dc.date.issued | 2022-01-19T19:48:14.771+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/36001 | - |
| dc.description | DFT Energy: CHCH(CH3)2 adsorption on 3O-doped-Ni(100)-3x3 with Hubbard correction (U = 5.0 eV ; J = 1.0 eV) and PBE Density Functional. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Nickel oxide | - |
| dc.subject | Electrochemical CO₂ reduction | - |
| dc.subject | Strain | - |
| dc.subject | Green fuels | - |
| dc.subject | Polarization | - |
| dc.subject | Nickel oxygenates | - |
| dc.subject | Insertion mechanism | - |
| dc.subject | Hubbard | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Electrochemical Fischer–Tropsch | - |
| dc.subject | O-doped Nickel | - |
| dc.subject | Nickel | - |
| dc.subject | Bader analysis | - |
| dc.subject | OH-doped Nickel | - |
| dc.title | /benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(CH3)2-U-5_0 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-01-19T18:48:16Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -293.67619595 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C4H8Ni72O3 | 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: | eFTS-nickel - DOI: 10.19061/iochem-bd-1-200 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/36001
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