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Manuscript title: Synergy of Experimental and Computational Chemistry: Structure and Biological Activity of Zn(II) Hydrazone Complexes
Journal: J. Chem. Soc., Dalton Trans.
DOI: 10.1039/D4DT01353K
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Zlatar, Matija | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-05-07T15:01:32Z | - |
| dc.date.available | 2024-07-23T20:27:41Z | - |
| dc.date.created | 2024-05-07T17:01:29.536+02:00 | - |
| dc.date.issued | 2024-05-07T17:01:29.536+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/320809 | - |
| dc.description | opt+freq_bp86d4-tzp-cosmo(water) | - |
| dc.publisher | University of Belgrade - Institute of Chemistry, Technology and Metallurgy | - |
| dc.relation | Original title: Synergy of Experimental and Computational Chemistry: Structure and Biological Activity of Zn(II) Hydrazone Complexes DOI: 10.1039/D4DT01353K Journal: J. Chem. Soc., Dalton Trans. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-362 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D4DT01353K | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Conceptual DFT | - |
| dc.subject | Hydrazones | - |
| dc.subject | Electronic structure | - |
| dc.subject | Bond energy | - |
| dc.subject | Zn complexes | - |
| dc.title | /Water/Opt-freq HL | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-05-07T15:01:31Z | - |
| cml.program.name | AMS | en |
| cml.program.version | 2023.104 | en |
| cml.program.other | r115785 | en |
| cml.method | BP86 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -208.558879 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C12H18BrN4O | en |
| cml.calculationtype | Frequencies | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | DFT computational Data for: - DOI: 10.19061/iochem-bd-6-362 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320809
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