Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Thompson, Jake | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-10-30T16:12:24Z | - |
| dc.date.available | 2023-10-30T16:12:24Z | - |
| dc.date.created | 2023-10-30T17:12:21.475+01:00 | - |
| dc.date.issued | 2023-10-30T17:12:21.475+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/312993 | - |
| dc.description | PBE/TZP | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-299 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Explicit_Counterions/Alkyl_Ammonium TBA3_PW12O40_ | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-10-30T16:12:23Z | - |
| cml.program.name | AMS | en |
| cml.program.version | 2021.106 | en |
| cml.program.other | r99350 | en |
| cml.method | PBE | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1301.176481 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C48H108N3O40PW12 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Computation_of_31P_Chemical_Shifts_in_Polyoxotungstates_ - DOI: 10.19061/iochem-bd-6-299 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/312993
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