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Manuscript title: Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members
Journal: Chem. Eur. J.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Melgar, Dolores | - |
| dc.date.accessioned | 2016-12-15T11:35:15Z | - |
| dc.date.available | 2017-03-27T19:22:55Z | - |
| dc.date.created | 2016-12-15T12:35:13.284+01:00 | - |
| dc.date.issued | 2016-12-15T12:35:13.284+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/1779 | - |
| dc.description | Mo132 (mu-O)2 + 30 H2PO2 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members DOI: 10.1002/chem.201605981 Journal: Chem. Eur. J. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-24 | - |
| 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 | Mo132_H2PO2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2016-12-15T11:35:15Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2012 | en |
| cml.program.other | 01 | en |
| cml.method | DFT | en |
| cml.basisset | TZP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -42 | en |
| cml.formula.generic | H60Mo132O432P30 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 5 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Electronic Structure Studies on the Whole Keplerate Family - DOI: 10.19061/iochem-bd-1-24 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/1779
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