2-fluoro-2-methylpropane-B3LYP+GD3BJ/aug-cc-pvdz
DOI: 10.14469/hpc/8786 Metadata
Created: 2021-08-27 09:07
Last modified: 2021-10-27 16:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 2-fluoro-2-methylpropane.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 2-fluoro-2-methylpropane.log | 179KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | 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 | -257.658316 |
| inchi | InChI=1S/C4H9F/c1-4(2,3)5/h1-3H3 |
| inchikey | GSMZLBOYBDRGBN-UHFFFAOYSA-N |