Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Yue, Yuxue | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-05-27T13:42:01Z | - |
| dc.date.available | 2023-05-27T13:42:01Z | - |
| dc.date.created | 2023-05-27T15:41:55.77+02:00 | - |
| dc.date.issued | 2023-05-27T15:41:55.77+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/298401 | - |
| dc.description | Phosphate dissociation | - |
| dc.publisher | Zhejiang University of Technology | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-247 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Cu-O3-PO4 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-05-27T13:42:00Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Aug 12 2022 16:26:32) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -1439.81318248 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C150CuO7P | 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: | Cu-O-P_acetylene_hydrochlorination - DOI: 10.19061/iochem-bd-6-247 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/298401
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