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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Segado, Mireia | - |
| dc.date.accessioned | 2023-03-20T11:12:41Z | - |
| dc.date.available | 2024-11-15T10:51:20Z | - |
| dc.date.created | 2023-03-20T12:12:40.504+01:00 | - |
| dc.date.issued | 2023-03-20T12:12:40.504+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/59748 | - |
| dc.description | OPT_IR | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Polyoxometalates | - |
| dc.subject | Force Fields | - |
| dc.title | /Keggin/Nb/X=Al/OPT_IR OPT_IR | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-03-20T11:12:41Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RBP86 | en |
| cml.basisset | DEF2TZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -17 | en |
| cml.energy.value | -3943.15797017 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | AlNb12O40 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | POMsDB - DOI: 10.19061/iochem-bd-1-224 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/59748
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