3, TPSSh/Def2-TZVPP/SCRF=thf, TS for Fe-Fe bond shift, singlet state, free energy = -7769.756132
DOI: 10.14469/hpc/3104 Metadata
Created: 2017-09-22 17:46
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 114MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | application/xml | Optimised geometry |
| wavefunction.wfn | 8MB | 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 |