Fluoroethane-o-DCB-B3LYP+GD3BJ/aug-cc-pvdz
DOI: 10.14469/hpc/8827 Metadata
Created: 2021-09-06 17:23
Last modified: 2021-11-09 11:18
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| fluoroethane.gjf | 759 | chemical/x-gaussian-input | Gaussian input file |
| fluoroethane.log | 139KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 976KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9858 | B3LYP+GD3BJ/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -179.052930 |
| inchi | InChI=1S/C2H5F/c1-2-3/h2H2,1H3 |
| inchikey | UHCBBWUQDAVSMS-UHFFFAOYSA-N |