tris(2-2-2-trifluoroethyl) borate-B3LYP+GD3BJ/def2svpp
DOI: 10.14469/hpc/9259 Metadata
Created: 2021-10-08 13:35
Last modified: 2022-04-03 08:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9242 | 3.3 - PredictionSet-19FNMR |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1380.405899 |
| inchi | InChI=1S/C6H6BF9O3/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16/h1-3H2 |
| inchikey | DIEXQJFSUBBIRP-UHFFFAOYSA-N |