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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Alvarado-Huayhuaz, Jesus | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-07-08T12:19:49Z | - |
| dc.date.available | 2023-07-08T12:19:49Z | - |
| dc.date.created | 2023-07-08T14:19:45.106+02:00 | - |
| dc.date.issued | 2023-07-08T14:19:45.106+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/304944 | - |
| dc.description | Iron - deferoxamine | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Fe-DFO | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-07-08T12:19:49Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | 6-31G(D,P) SDD GEN | en |
| cml.multiplicity | 6 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 1 | en |
| cml.energy.value | -2034.78215926 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C25H46FeN6O8 | en |
| cml.calculationtype | Geometry optimization Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | DFO_complexes | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/304944
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