ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Computational Study into the Effects of Countercations on the [P8W48O184]40– Polyoxometalate Wheel
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Malcolm, Daniel | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-09-26T10:33:59Z | - |
| dc.date.available | 2023-09-26T10:33:59Z | - |
| dc.date.created | 2023-09-26T12:33:57.06+02:00 | - |
| dc.date.issued | 2023-09-26T12:33:57.06+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/311808 | - |
| dc.description | Classical Wells-Dawson with PBE-D Functional and Small Frozen Core | - |
| dc.publisher | University of Glasgow | - |
| dc.relation | Original title: Computational Study into the Effects of Countercations on the [P8W48O184]40– Polyoxometalate Wheel DOI: 10.1021/acsorginorgau.3c00014 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acsorginorgau.3c00014 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Hexalacunary | - |
| dc.subject | Tungsten Complexes | - |
| dc.subject | Wells-Dawson | - |
| dc.subject | Tungsten-48 Wheel | - |
| dc.subject | Polyoxometalates | - |
| dc.title | WD-PO4-PBE-D-SFC-OPT | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-09-26T10:33:59Z | - |
| cml.program.name | AMS | en |
| cml.program.version | 2020.102 | en |
| cml.program.other | r90821 | en |
| cml.method | PBE | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -10 | en |
| cml.energy.value | -648.353888 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | O62P2W18 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | POMzites - DOI: 10.19061/iochem-bd-6-256 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/311808
Item files in Browse 
HTML5 resume (see conditions inside)