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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Prslja, Paulina | - |
dc.date.accessioned | 2021-06-22T12:49:33Z | - |
dc.date.available | 2021-11-10T10:09:56Z | - |
dc.date.created | 2021-06-22T14:49:32.59+02:00 | - |
dc.date.issued | 2021-06-22T14:49:32.59+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/29807 | - |
dc.description | CoTPP/MWCNT with adsorbed choh intermediate | - |
dc.publisher | Institute of Chemical Research of Catalonia | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-209 | - |
dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | /CoTPP_MWCNT choh | - |
dc.type | dataset | - |
dc.date.updated | 2021-06-22T12:49:33Z | - |
cml.program.name | vasp | en |
cml.program.version | 5.4.4 | en |
cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | en |
cml.method | DFT | en |
cml.shelltype | Open shell | en |
cml.energy.value | -2062.10167944 | en |
cml.energy.units | eV | en |
cml.formula.generic | C207H30CoN4O | 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: | eCO2rr-CoTPP-MWCNT - DOI: 10.19061/iochem-bd-1-209 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/29807