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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Puiggalí I Jou, Jordi | |
| dc.contributor.author | Solé-Daura, Albert | |
| dc.contributor.author | Carbo, Jordi | |
| dc.date.accessioned | 2026-06-25T11:13:39Z | - |
| dc.date.available | 2026-06-25T13:13:35.554421+02:00 | |
| dc.date.available | 2026-06-25T11:13:39Z | - |
| dc.date.created | 2026-06-25T13:13:35.554421+02:00 | |
| dc.date.issued | 2026-06-25T13:13:35.554421+02:00 | |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/3792 | - |
| dc.description.abstract | Protonated Wells-Dawson monomer with 3 aqua groups | |
| dc.description.sponsorship | Universitat Rovira i Virgili | |
| dc.publisher | Universitat Rovira i Virgili | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-91 | - |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Polyoxometalates | |
| dc.title | D_Zr_3Aq | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 09 | |
| cml.program.other | EM64L-G09RevD.01 | |
| cml.method | RB3LYP | |
| cml.basisset | LANL2DZ 6-31G(D,P) GEN | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | -6 | |
| cml.energy.value | -6705.27772809 | |
| cml.energy.units | Eh | |
| cml.formula.generic | H6O64P2W17Zr | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Zr-Wells-Dawson - DOI: 10.19061/iochem-bd-2-91 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/3792
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