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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Schmidtke, Inga Lena | |
| dc.date.accessioned | 2026-01-07T02:13:16Z | - |
| dc.date.available | 2026-03-30T09:53:41Z | - |
| dc.date.created | 2026-01-07T03:12:46.406431+01:00 | |
| dc.date.issued | 2026-01-07T03:12:46.406431+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/480680 | - |
| dc.description.abstract | Ir(I) with no ligands | |
| dc.publisher | Hylleraas Centre for Quantum Molecular Sciences, University of Oslo | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-613 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | Ir(I) | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RM06 | |
| cml.basisset | DEF2SVP DEF2TZVP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -23967.6692897 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C9HBBr9IrN6 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 3 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Iridium-mediated_methane_dehydrogenation - DOI: 10.19061/iochem-bd-6-613 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/480680
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