DCM-CFCl2CFCl2-B3LYP/aug-cc-pvdz
DOI: 10.14469/hpc/9024 Metadata
Created: 2021-09-15 09:23
Last modified: 2021-10-27 16:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| difluorotetrachloroethane.gjf | 658 | chemical/x-gaussian-input | Gaussian input file |
| difluorotetrachloroethane.log | 122KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9857 | B3LYP/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2116.795173 |
| inchi | InChI=1S/C2Cl4F2/c3-1(4,7)2(5,6)8 |
| inchikey | UGCSPKPEHQEOSR-UHFFFAOYSA-N |