88-2
DOI: 10.14469/hpc/9974 Metadata
Created: 2021-11-18 12:34
Last modified: 2022-05-20 12:14
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| input-2.log | 976KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | 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 | -944.005211 |
| inchi | InChI=1S/C7H14ClFN2/c8-7-10-1-4-11(9,5-2-10)6-3-10/h1-7H2 |
| inchikey | GYJSRGUMNAPBGQ-UHFFFAOYSA-N |