3-fluoroprop-1-ene-wb97xd/aug-cc-pvdz
DOI: 10.14469/hpc/8992 Metadata
Created: 2021-09-09 10:20
Last modified: 2021-10-27 15:41
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 3-fluoroprop-1-ene.gjf | 787 | chemical/x-gaussian-input | Gaussian input file |
| 3-fluoroprop-1-ene.log | 119KB | 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/9861 | WB97xd/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -217.052698 |
| inchi | InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2 |
| inchikey | QCMKXHXKNIOBBC-UHFFFAOYSA-N |