ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Super-reduction of Polyoxometalates: Unlocking the Oxidation 2 State of Metalate Centers down to (III)
Journal: JACS
DOI: 10.1021/jacs.5c15650
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Puiggalí I Jou, Jordi | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2025-03-31T13:48:43Z | - |
| dc.date.available | 2025-10-29T15:38:34Z | - |
| dc.date.created | 2025-03-31T15:48:42.493963+02:00 | - |
| dc.date.issued | 2025-03-31T15:48:42.493963+02:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/2232 | - |
| dc.description | Mo2H_2_sing | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation | Original title: Super-reduction of Polyoxometalates: Unlocking the Oxidation 2 State of Metalate Centers down to (III) DOI: 10.1021/jacs.5c15650 Journal: JACS | * |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.5c15650 | * |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /P2W15Mo3_XII Mo2H_2_sing | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-03-31T13:48:43Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | UB3LYP | en |
| cml.basisset | LANL2DZ 6-31G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -5 | en |
| cml.energy.value | -6579.33033745 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H13Mo3O62P2W15 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | P2W15Mo3_Super_Reduction | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/2232
Item files in Browse 
HTML5 resume (see conditions inside)