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Manuscript title: Chemical Characterization of Localized Radicals in closo-Borate Anion Derivatives
Journal: Inorg. Chem.
DOI: 10.1039/D5QI02163D
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kawa, Sebastian | |
| dc.date.accessioned | 2025-10-01T14:11:06Z | - |
| dc.date.available | 2025-11-24T16:18:34Z | - |
| dc.date.created | 2025-10-01T16:10:42.182484+02:00 | |
| dc.date.issued | 2025-10-01T16:10:42.182484+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478971 | - |
| dc.description.abstract | B_I | |
| dc.publisher | Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, 04103 Leipzig, Germany | |
| dc.relation | Original title: Chemical Characterization of Localized Radicals in closo-Borate Anion Derivatives DOI: 10.1039/D5QI02163D Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-587 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D5QI02163D | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Radical reactions | |
| dc.subject | Mass spectrometry | |
| dc.subject | Boron | |
| dc.title | /B3LYP B_I | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | AS64L-G16RevC.02 | |
| cml.method | RB3LYP | |
| cml.basisset | DEF2TZVPP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | -1 | |
| cml.energy.value | -853.757852411 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C6H4BF3I | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Localized_Radicals_Borate_Anions - DOI: 10.19061/iochem-bd-6-587 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478971
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