perfluoroprop-1-ene-Acetone/B3LYP/aug-cc-pvdz
DOI: 10.14469/hpc/9635 Metadata
Created: 2021-10-21 14:47
Last modified: 2021-11-10 13:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| perfluoroprop-1-ene.gjf | 790 | chemical/x-gaussian-input | Gaussian input file |
| perfluoroprop-1-ene.log | 202KB | 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 | -713.419845 |
| inchi | InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 |
| inchikey | HCDGVLDPFQMKDK-UHFFFAOYSA-N |