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Referenced by:
Manuscript title: Computational exploration of NO single-site disproportionation on Fe-MOF-5
Journal: Chem. Mater.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Jover Modrego, Jesús | - |
dc.date.accessioned | 2019-07-17T13:48:27Z | - |
dc.date.available | 2019-07-17T13:48:27Z | - |
dc.date.created | 2019-07-17T15:48:25.642+02:00 | - |
dc.date.issued | 2019-07-17T15:48:25.642+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/20677 | - |
dc.description | N2O | - |
dc.publisher | Institute of Chemical Research of Catalonia | - |
dc.relation | Original title: Computational exploration of NO single-site disproportionation on Fe-MOF-5 DOI: 10.1021/acs.chemmater.9b02910 Journal: Chem. Mater. | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-130 | - |
dc.relation.uri | http://dx.doi.org/10.1021/acs.chemmater.9b02910 | * |
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 | N2O | - |
dc.type | dataset | - |
dc.date.updated | 2019-07-17T13:48:27Z | - |
cml.program.name | vasp | en |
cml.program.version | 5.2.12 | en |
cml.program.other | 11Nov11 complex | en |
cml.method | DFT | en |
cml.shelltype | Open shell | en |
cml.energy.value | -21.418654 | en |
cml.energy.units | eV | en |
cml.formula.generic | N2O | 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: | NO single-site disproportionation on Fe-MOF-5 - DOI: 10.19061/iochem-bd-1-130 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/20677