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Referenced by:
Manuscript title: Generation and reactivity of the fragment ion [B12I8S(CN)]− in the gas phase and on surfaces
Journal: Acc. Chem. Res.
DOI: 10.1039/D3AN02175K
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kawa, Sebastian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-12-13T18:58:26Z | - |
| dc.date.available | 2024-04-29T11:34:21Z | - |
| dc.date.created | 2023-12-13T19:58:24.121+01:00 | - |
| dc.date.issued | 2023-12-13T19:58:24.121+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/314983 | - |
| dc.description | 1-2-3S_5CN_10X_B12I7SCN_1-_R | - |
| dc.publisher | Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry, Leipzig University, Linnéstr. 2, 04103 Leipzig (Germany) | - |
| dc.relation | Original title: Generation and reactivity of the fragment ion [B12I8S(CN)]− in the gas phase and on surfaces DOI: 10.1039/D3AN02175K Journal: Acc. Chem. Res. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-324 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D3AN02175K | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Selectivity | - |
| dc.subject | Mass spectrometry | - |
| dc.subject | Boron | - |
| dc.subject | Ion soft-landing | - |
| dc.subject | Electrophilic anions | - |
| dc.title | 1-2-3S_5CN_10X_B12I7SCN_1-_R | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-13T18:58:26Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AS64L-G16RevC.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | DEF2TZVPP | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -1 | en |
| cml.energy.value | -2874.61098713 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | CB12I7NS | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Generation_and_Reactivity_of_B12I8SCN - DOI: 10.19061/iochem-bd-6-324 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/314983
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