The inversion of fluoromethane, IRC
DOI: 10.14469/hpc/2293 Metadata
Created: 2017-03-17 05:56
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 | 582 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 474KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 135KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 688 | chemical/x-cml | 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 |
|---|---|
| inchi | InChI=1S/CH3F/c1-2/h1H3 |
| inchi | InChI=1S/CHF.H2/c1-2;/h1H;1H |
| inchi | InChI=1S/CH3F/c1-2/h1H3 |
| inchikey | NBVXSUQYWXRMNV-UHFFFAOYSA-N |
| inchikey | LLGHLJFLPOYALD-UHFFFAOYSA-N |
| inchikey | NBVXSUQYWXRMNV-UHFFFAOYSA-N |