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Manuscript title: Functionalization of Saturated and Unsaturated Hydrocarbons with Electrophilic Anions [B12X11]− (X = Br, I) in the Gas Phase and at Interfaces
Journal: J. Phys. Chem. A
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kawa, Sebastian | |
| dc.date.accessioned | 2025-11-25T11:30:08Z | - |
| dc.date.available | 2026-01-30T10:00:40Z | - |
| dc.date.created | 2025-11-25T12:29:06.361689+01:00 | |
| dc.date.issued | 2025-11-25T12:29:06.361689+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/480053 | - |
| dc.description.abstract | B12Br11_Phenylacetylene_Aryl_TS | |
| dc.publisher | Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry, Leipzig University, Linnéstrasse 2, 04103 Leipzig, Germany | |
| dc.relation | Original title: Functionalization of Saturated and Unsaturated Hydrocarbons with Electrophilic Anions [B12X11]− (X = Br, I) in the Gas Phase and at Interfaces DOI: 10.1021/acs.jpca.5c08384 Journal: J. Phys. Chem. A | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-606 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.jpca.5c08384 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Interfaces | |
| dc.subject | Ion soft-landing | |
| dc.subject | Surface chemistry | |
| dc.subject | Hydrocarbons | |
| dc.subject | Mass spectrometry | |
| dc.title | B12Br11_Phenylacetylene_Aryl_TS | |
| 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 | -28923.7256518 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C8H6B12Br11 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | B12X11_Hydrocarbons - DOI: 10.19061/iochem-bd-6-606 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/480053
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