Diethylether-CFCl3-B3LYP-def2svpp
DOI: 10.14469/hpc/8453 Metadata
Created: 2021-07-17 11:17
Last modified: 2021-11-08 11:58
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 546 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 76KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 757 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9860 | B3LYP/def2svpp |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1518.534878 |
| inchi | InChI=1S/CCl3F/c2-1(3,4)5 |
| inchikey | CYRMSUTZVYGINF-UHFFFAOYSA-N |