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Manuscript title: Unsymmetrical Ligand Backbone Drives Site-Selective Assembly of Heterometallic Complexes
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ieritano, Christian | |
| dc.date.accessioned | 2025-06-12T12:52:03Z | - |
| dc.date.available | 2026-05-20T15:37:08Z | - |
| dc.date.created | 2025-06-12T14:46:27.502244+02:00 | |
| dc.date.issued | 2025-06-12T14:46:27.502244+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/451529 | - |
| dc.description.abstract | NBO | |
| dc.publisher | WaterFEL Free Electron Laser Lab | |
| dc.relation | Original title: Unsymmetrical Ligand Backbone Drives Site-Selective Assembly of Heterometallic Complexes | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Heterometallic complexes | |
| dc.subject | Metal-organic frameworks | |
| dc.subject | Nickel | |
| dc.subject | Copper | |
| dc.subject | Homogeneous catalysis | |
| dc.title | CuNi_Norm_Cu3_2_NBO | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVPP | |
| cml.basisset | def2/J | |
| cml.multiplicity | 7 | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -11539.52988851030204 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C44H28Cu2F18N10Ni2O16 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Unsymmetrical Ligand Backbone Drives Site-Selective Assembly of Heterometallic Complexes - DOI: 10.19061/iochem-bd-6-539 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/451529
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