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Manuscript title: Elucidating the Geometric and Electronic Structure of a Fully Sulfided Analog of an Anderson Polyoxomolybdate Cluster
Journal: J. Mater. Chem. A
DOI: 10.1039/D5TA03649F
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rabbani, S M Gulam | |
| dc.date.accessioned | 2025-08-23T16:41:21Z | - |
| dc.date.available | 2025-08-23T18:40:25.488908+02:00 | |
| dc.date.available | 2025-08-23T16:41:21Z | - |
| dc.date.created | 2025-08-23T18:40:25.488908+02:00 | |
| dc.date.issued | 2025-08-23T18:40:25.488908+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/473998 | - |
| dc.description.abstract | isomer of aH6 | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: Elucidating the Geometric and Electronic Structure of a Fully Sulfided Analog of an Anderson Polyoxomolybdate Cluster DOI: 10.1039/D5TA03649F Journal: J. Mater. Chem. A | * |
| dc.relation.uri | http://dx.doi.org/10.1039/D5TA03649F | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Isomers_of_aHn_and_bHn/aHn/aH6 18 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.02 | |
| cml.method | UM06L | |
| cml.basisset | GEN/AUTO | |
| cml.multiplicity | 1 | |
| cml.spintype | Unrestricted | |
| cml.shelltype | open | |
| cml.charge | 0 | |
| cml.energy.value | -10036.4896121 | |
| cml.energy.units | Eh | |
| cml.formula.generic | H6Mo7S24 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Mo7S24_cluster | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/473998
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