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Manuscript title: The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Zlatar, Matija | |
| dc.date.accessioned | 2025-07-24T11:19:02Z | - |
| dc.date.available | 2025-07-24T13:18:43.585414+02:00 | |
| dc.date.available | 2025-07-24T11:19:02Z | - |
| dc.date.created | 2025-07-24T13:18:43.585414+02:00 | |
| dc.date.issued | 2025-07-24T13:18:43.585414+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/471882 | - |
| dc.description.abstract | optimization b97-d/tzp, interm-spin | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone DOI: 10.1016/j.poly.2023.116389 | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-560 | - |
| dc.relation.uri | http://dx.doi.org/10.1016/j.poly.2023.116389 | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Schiff base | |
| dc.subject | spin states | |
| dc.subject | octahedral | |
| dc.title | /FeIII fe-is-opt | |
| dc.type | dataset | |
| cml.program.name | AMS | |
| cml.program.version | 2022.102 | |
| cml.program.other | r103598 | |
| cml.method | 5. 1. 2 | |
| cml.multiplicity | 4 | |
| cml.spintype | UNrestricted | |
| cml.charge | 1 | |
| cml.energy.value | -233.549904 | |
| cml.energy.units | eV | |
| cml.formula.generic | C12H14FeN8S4 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | MnFe2022 - DOI: 10.19061/iochem-bd-6-560 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/471882
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