ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Spontaneous ligand loss by soft landed [Ni(bpy)3]2+ ions on perfluorinated self-assembled monolayer surfaces
Journal: Chem. Sci.
DOI: 10.1039/D4SC02527J
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kawa, Sebastian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-04-16T13:54:31Z | - |
| dc.date.available | 2024-07-30T09:46:54Z | - |
| dc.date.created | 2024-04-16T15:54:28.903+02:00 | - |
| dc.date.issued | 2024-04-16T15:54:28.903+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/320027 | - |
| dc.description | Ni_bpy_bpy_2+_M=1[G16][B3LYP+GD3BJ;def2TZVPP;SF] | - |
| dc.publisher | Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry, Linnestrasse 2, 04103 Leipzig, Germany | - |
| dc.relation | Original title: Spontaneous ligand loss by soft landed [Ni(bpy)3]2+ ions on perfluorinated self-assembled monolayer surfaces DOI: 10.1039/D4SC02527J Journal: Chem. Sci. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-350 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D4SC02527J | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Mass spectrometry | - |
| dc.subject | Surface chemistry | - |
| dc.subject | Transition metals | - |
| dc.title | Ni_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2TZVPP;SF_ | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-04-16T13:54:31Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AS64L-G16RevC.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | DEF2TZVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 2 | en |
| cml.energy.value | -2499.22312705 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H16N4Ni | 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: | Ni_bpy_on_surfaces - DOI: 10.19061/iochem-bd-6-350 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320027
Item files in Browse 
HTML5 resume (see conditions inside)