ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Probing Fragment Ion Reactivity Towards Functional Groups on Coordination Polymer Surfaces
Journal: Chem. Commun.
DOI: 10.1039/D4CC00767K
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kawa, Sebastian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-01-31T12:08:21Z | - |
| dc.date.available | 2024-07-30T09:43:11Z | - |
| dc.date.created | 2024-01-31T13:08:19.27+01:00 | - |
| dc.date.issued | 2024-01-31T13:08:19.27+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/319140 | - |
| dc.description | B12I11_C8H7SO3_H_isomer1 | - |
| dc.publisher | Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry, Leipzig University, Linnestrasse 2, 04103 Leipzig, Germany | - |
| dc.relation | Original title: Probing Fragment Ion Reactivity Towards Functional Groups on Coordination Polymer Surfaces DOI: 10.1039/D4CC00767K Journal: Chem. Commun. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-337 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D4CC00767K | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Surface chemistry | - |
| dc.subject | Coordination polymers | - |
| dc.subject | Ion Soft-Landing | - |
| dc.subject | Fragment ions | - |
| dc.subject | Mass spectrometry | - |
| dc.title | B12I11_C8H7SO3_H_isomer1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-01-31T12:08:21Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.02 | en |
| cml.method | RB3LYP | en |
| cml.basisset | DEF2TZVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -1 | en |
| cml.energy.value | -4508.78880683 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C8H8B12I11O3S | 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: | Fragment_Ions_Coordination_Polymers - DOI: 10.19061/iochem-bd-6-337 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/319140
Item files in Browse 
HTML5 resume (see conditions inside)