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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé-Daura, Albert | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2023-10-11T11:53:14Z | - |
| dc.date.available | 2023-10-11T11:53:14Z | - |
| dc.date.created | 2023-10-11T13:53:13.195+02:00 | - |
| dc.date.issued | 2023-10-11T13:53:13.195+02:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/1215 | - |
| dc.description | Zr-(OH)6_TZ | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-63 | - |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Zr | - |
| dc.subject | phosphoester | - |
| dc.subject | Zr-oxo clusters | - |
| dc.subject | Hydrolysis | - |
| dc.title | Zr-(OH)6_TZ | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-10-11T11:53:14Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-311G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -2 | en |
| cml.energy.value | -3322.983817 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C16H38O32Zr6 | 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: | Zr6-POhydrolysis - DOI: 10.19061/iochem-bd-2-63 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/1215
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