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Manuscript title: Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica–Supported Catalyst
Journal: J. Am. Chem. Soc.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé-Daura, Albert | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2018-10-22T14:02:15Z | - |
| dc.date.available | 2018-10-22T14:02:15Z | - |
| dc.date.created | 2018-10-22T16:02:11.964+02:00 | - |
| dc.date.issued | 2018-10-22T16:02:11.964+02:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/565 | - |
| dc.description | Re-optimization of V-oxo_1e_distorted to avoid immaginary frequencies | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation | Original title: Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica–Supported Catalyst Journal: J. Am. Chem. Soc. | * |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Vanadium | - |
| dc.subject | Polyoxometalates | - |
| dc.title | V-oxo_1e_distorted_re-opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-10-22T14:02:15Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevA.02 | en |
| cml.method | UB3LYP | en |
| cml.basisset | lanl2dz | en |
| cml.basisset | 6-31g(d,p) | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -4 | en |
| cml.energy.value | -4815.59945169 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C12H27SbO37Si3W9V | 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: | V-POM - DOI: 10.19061/iochem-bd-2-29 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/565
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