3, TPSSh/Def2-SVPP/SCRF=thf. Singlet, TS for Fe-Fe bond shift.
DOI: 10.14469/hpc/3057 Metadata
Created: 2017-09-12 09:52
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 624KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 18MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 7KB | application/xml | Optimised geometry |
wavefunction.wfn | 4MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3052 | Molecular Complexes of Formally Neutral Iron Germanides Motif (Fe3Ge & Fe2Ge): Coordination Chemistry of Mono- and Dicoordinated Germanium(0). Computational data. |
Subject Keywords
Keyword | Value |
---|---|
inchikey | ZASZQIFBLQVDMJ-UHFFFAOYSA-N |