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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Welington de Lima, Lucas | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2022-05-31T16:23:12Z | - |
| dc.date.available | 2022-08-25T16:43:55Z | - |
| dc.date.created | 2022-05-31T18:23:09.973+02:00 | - |
| dc.date.issued | 2022-05-31T18:23:09.973+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216022 | - |
| dc.description | Geometry+Frequency calculation of Int5b_ZnMg | - |
| dc.publisher | Institute of Chemistry, University of São Paulo | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Catalytic_cycle/ZnMg Int5b_ZnMg | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-05-31T16:23:12Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 4.2.1 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -4228.56400332 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C31H43IMgN4O7Zn | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Bimetallic_CO2_SBQT2021 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216022
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