Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rellán-Piñeiro, Marcos | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2022-02-23T12:05:05Z | - |
| dc.date.available | 2022-02-24T08:09:02Z | - |
| dc.date.created | 2022-02-23T13:05:02.384+01:00 | - |
| dc.date.issued | 2022-02-23T13:05:02.384+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/215409 | - |
| dc.description | Structure of TS6-7 on J-UiO66-Ce | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /UiO66-Ce_(I_and_J) J-TS6-7 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-02-23T12:05:05Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -1731.02003246 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C94H66Ce2O65Zr10 | en |
| cml.calculationtype | Frequencies | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | ML_to_GVL_on_UiO66 - DOI: 10.19061/iochem-bd-6-116 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/215409
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