Fluoromethane-Acetone-B3LYP/aug-cc-pvdz
DOI: 10.14469/hpc/8929 Metadata
Created: 2021-09-07 17:18
Last modified: 2021-10-27 15:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| fluoromethane.gjf | 546 | chemical/x-gaussian-input | Gaussian input file |
| fluoromethane.log | 114KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 452KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 792 | 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 | -139.747424 |
| inchi | InChI=1S/CH3F/c1-2/h1H3 |
| inchikey | NBVXSUQYWXRMNV-UHFFFAOYSA-N |