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Manuscript title: Cs+ contac ion-pairing between hexaniobates and hexatantalates
Journal: PCCP
DOI: 10.1039/C6CP08454K
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Serapian, Stefano | - |
| dc.date.accessioned | 2016-10-13T13:55:59Z | - |
| dc.date.available | 2017-03-28T09:38:14Z | - |
| dc.date.created | 2016-10-13T15:55:57.962+02:00 | - |
| dc.date.issued | 2016-10-13T15:55:57.962+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/1004 | - |
| dc.description | Optimization (with erroneous frequency calculation) | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Cs+ contac ion-pairing between hexaniobates and hexatantalates DOI: 10.1039/C6CP08454K Journal: PCCP | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-31 | - |
| 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 | /Na8_Ta6 Optimization_(with_erroneous_frequency_calculation) | - |
| dc.type | dataset | - |
| dc.date.updated | 2016-10-13T13:55:59Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RPBE1PBE | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -3070.00186719 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | O19Na8Ta6 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Cs+ contac ion-pairing between hexaniobates and hexatantalates - DOI: 10.19061/iochem-bd-1-31 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/1004
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