CF3CCCF3-B3LYP/aug-cc-pvdz
DOI: 10.14469/hpc/9609 Metadata
Created: 2021-10-21 14:13
Last modified: 2022-03-31 15:41
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CF3CCCF3.gjf | 779 | chemical/x-gaussian-input | Gaussian input file |
| CF3CCCF3.log | 200KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | 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 | -751.504494 |
| inchi | InChI=1S/C4F6/c5-3(6,7)1-2-4(8,9)10 |
| inchikey | WBCLXFIDEDJGCC-UHFFFAOYSA-N |