ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
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 | 2016-09-19T13:52:00Z | - |
| dc.date.available | 2017-03-28T09:38:10Z | - |
| dc.date.created | 2016-09-19T15:51:59.476+02:00 | - |
| dc.date.issued | 2016-09-19T15:51:59.476+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/875 | - |
| dc.description | Optimization and Frequencies part 2 | - |
| 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 | /Cs8_Ta6 Optimization_and_Frequencies_part_2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2016-09-19T13:52:00Z | - |
| 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 | -1933.68759276 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | Cs8O19Ta6 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | 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/100/875
Item files in Browse 
HTML5 resume (see conditions inside)