ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jacobs, Jake | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-10-30T15:28:14Z | - |
| dc.date.available | 2023-10-30T15:28:14Z | - |
| dc.date.created | 2023-10-30T16:28:11.704+01:00 | - |
| dc.date.issued | 2023-10-30T16:28:11.704+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/312874 | - |
| dc.description | alpha-[W18O54(PO4)2]_6- POM in no solvent with TBA counter-cations, calculated using the BP86 functional and TZP basis set. | - |
| dc.publisher | University of Glasgow | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-298 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | alpha-_W18O54(PO4)2__6-_BP86_no_TZP_TBA | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-10-30T15:28:14Z | - |
| cml.program.name | AMS | en |
| cml.program.version | 2021.106 | en |
| cml.program.other | r99350 | en |
| cml.method | BP86 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -2363.904497 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C96H216N6O62P2W18 | 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: | POM_geometry_optimisations - DOI: 10.19061/iochem-bd-6-298 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/312874
Item files in Browse 
HTML5 resume (see conditions inside)