CF4-wb97xd-aug-pcSseq1
DOI: 10.14469/hpc/8600 Metadata
Created: 2021-07-21 10:48
Last modified: 2021-11-28 10:18
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 108KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 759 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9863 | Wb97xd/aug-pcSseq1 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -437.367376 |
| inchi | InChI=1S/CF4/c2-1(3,4)5 |
| inchikey | TXEYQDLBPFQVAA-UHFFFAOYSA-N |