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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Segado, Mireia | - |
| dc.date.accessioned | 2023-03-20T11:11:46Z | - |
| dc.date.available | 2024-11-15T10:51:22Z | - |
| dc.date.created | 2023-03-20T12:11:44.835+01:00 | - |
| dc.date.issued | 2023-03-20T12:11:44.835+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/59730 | - |
| dc.description | Qmodel2_CHELP_def2TZVP | - |
| 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/W/X=P/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-03-20T11:11:46Z | - |
| 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 | -3 | en |
| cml.energy.value | -4162.2328781 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | O40PW12 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | 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/100/59730
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