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Referenced by:
Manuscript title: Crystallizing Elusive Chromium Polycations.
Journal: Chem
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Bandeira, Nuno | - |
dc.date.accessioned | 2016-12-12T10:05:58Z | - |
dc.date.available | 2016-12-12T10:05:58Z | - |
dc.date.created | 2016-12-12T11:05:56.546+01:00 | - |
dc.date.issued | 2016-12-12T11:05:56.546+01:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/1704 | - |
dc.description | Cr/3/2/1d | - |
dc.publisher | Institute of Chemical Research of Catalonia | - |
dc.relation | Original title: Crystallizing Elusive Chromium Polycations. DOI: 10.1016/j.chempr.2016.11.006 Journal: Chem | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-23 | - |
dc.relation.uri | http://dx.doi.org/10.1016/j.chempr.2016.11.006 | - |
dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2016 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | /Al6Cr6_models/Cr3_2_1 Cr3_2_1d | - |
dc.type | dataset | - |
dc.date.updated | 2016-12-12T10:05:58Z | - |
cml.program.name | ADF | en |
cml.program.version | 2013 | en |
cml.program.other | 01 | en |
cml.method | DFT | en |
cml.basisset | TZP | en |
cml.multiplicity | 19 | en |
cml.spintype | Restricted | en |
cml.spintype | UNrestricted | en |
cml.charge | 8 | en |
cml.energy.value | -21.33799241 | en |
cml.energy.units | Eh | en |
cml.formula.generic | H54Al6Cr6O43Zn2 | en |
cml.calculationtype | Geometry optimization | en |
cml.hassolvent | true | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 6 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Al(x)Cr(y)_Keggin_oxos - DOI: 10.19061/iochem-bd-1-23 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/1704