CpFeNNFeCp dimer C2v G = -3023.602924 (-3,023.495514)
DOI: 10.14469/hpc/7560 Metadata
Created: 2020-11-15 12:27
Last modified: 2020-11-16 06:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3023.602924 |
| inchi | InChI=1S/2C5H5.2Fe.N2/c2*1-2-4-5-3-1;;;1-2/h2*1-5H;;;/q;;2*+1;-2 |
| inchikey | KIPAUYZFGTYTHI-UHFFFAOYSA-N |