3, TPSSh/Def2-TZVPP/SCRF=thf, singlet at singlet ground state geometry
DOI: 10.14469/hpc/3059 Metadata
Created: 2017-09-13 05:43
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 8KB | 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 |