Code snippets
Referenced by:
Manuscript title: Binding Properties of Small Electrophilic Anions [B6X5]− and [B10X9]− (X=Cl, Br, I): Activation of Small Molecules Based on π-Backbonding
Journal: Chem. Eur. J.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kawa, Sebastian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-07-13T15:56:32Z | - |
| dc.date.available | 2023-11-28T13:07:00Z | - |
| dc.date.created | 2023-07-13T17:56:31.215+02:00 | - |
| dc.date.issued | 2023-07-13T17:56:31.215+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/305080 | - |
| dc.description | Isomer 2, Xe | - |
| dc.publisher | Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry, Leipzig University, Linnéstr. 2, 04103 Leipzig (Germany) | - |
| dc.relation | Original title: Binding Properties of Small Electrophilic Anions [B6X5]− and [B10X9]− (X=Cl, Br, I): Activation of Small Molecules Based on π-Backbonding DOI: 10.1002/chem.202302247 Journal: Chem. Eur. J. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-264 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/chem.202302247 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | pi-backbonding | - |
| dc.subject | IRPD spectroscopy | - |
| dc.subject | electrophilic anions | - |
| dc.subject | energy decomposition analysis | - |
| dc.subject | hexaborate anions | - |
| dc.title | 2-B10I9Xe_(-) | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-07-13T15:56:32Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AS64L-G16RevC.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | DEF2QZVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -1 | en |
| cml.energy.value | -3258.91440710 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | B10I9Xe | 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: | B6X5_(-)_and_B10X9_(-) - DOI: 10.19061/iochem-bd-6-264 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/305080
Item files in Browse 
HTML5 resume (see conditions inside)