ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
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.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-03-25T15:52:08Z | - |
| dc.date.available | 2025-08-23T16:29:00Z | - |
| dc.date.created | 2025-03-25T16:52:05.799673+01:00 | - |
| dc.date.issued | 2025-03-25T16:52:05.799673+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/413985 | - |
| dc.description | isomer of bH5 | - |
| 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/bHn/bH5 1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-03-25T15:52:08Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.02 | en |
| cml.method | UM06L | en |
| cml.basisset | GEN/AUTO | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -1 | en |
| cml.energy.value | -10036.1175735 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H5Mo7S24 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Mo7S24_cluster | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/413985
Item files in Browse 
HTML5 resume (see conditions inside)