2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/aug-cc-pvdz/Conformer1
DOI: 10.14469/hpc/9258 Metadata
Created: 2021-10-08 13:35
Last modified: 2022-04-03 08:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 1.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 1.log | 461KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9242 | 3.3 - PredictionSet-19FNMR |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1066.967030 |
| inchi | InChI=1S/C5H4F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2,14H,1H2 |
| inchikey | JUGSKHLZINSXPQ-UHFFFAOYSA-N |