CF3CCCF3-wb97xd/def2svpp
DOI: 10.14469/hpc/9885 Metadata
Created: 2021-11-02 15:17
Last modified: 2021-11-05 10:58
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CF3CCCF3-2.gjf | 787 | chemical/x-gaussian-input | Gaussian input file |
| CF3CCCF3-2.log | 228KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9862 | WB97xd/def2svpp |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -750.619080 |
| inchi | InChI=1S/C4F6/c5-3(6,7)1-2-4(8,9)10 |
| inchikey | WBCLXFIDEDJGCC-UHFFFAOYSA-N |