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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Rellán, Marcos | - |
dc.date.accessioned | 2019-09-18T19:04:55Z | - |
dc.date.available | 2023-01-16T12:20:08Z | - |
dc.date.created | 2019-09-18T21:04:54.275+02:00 | - |
dc.date.issued | 2019-09-18T21:04:54.275+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/21150 | - |
dc.description | structure | - |
dc.publisher | Institute of Chemical Research of Catalonia | - |
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 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_DMC_diss_Au111CeO2 | - |
dc.type | dataset | - |
dc.date.updated | 2019-09-18T19:04:55Z | - |
cml.program.name | vasp | en |
cml.program.version | 5.4.4 | en |
cml.program.other | 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | en |
cml.method | DFT | en |
cml.shelltype | Closed shell | en |
cml.energy.value | -1511.01172728 | en |
cml.energy.units | eV | en |
cml.formula.generic | C3H6Ce54Au36O111 | en |
cml.calculationtype | Improved Dimer Method | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Covestro - DOI: 10.19061/iochem-bd-1-135 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/21150