FUYDOT
DOI: 10.14469/hpc/10693 Metadata
Created: 2022-07-23 12:11
Last modified: 2022-07-30 16:01
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 | 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 | -1033.358661 |
| inchi | InChI=1S/C8H10BF3S/c1-13(2)8-6-4-3-5-7(8)9(10,11)12/h3-6H,1-2H3 |
| inchikey | DOBQWUSHZWMOHP-UHFFFAOYSA-N |