SEGMUP
DOI: 10.14469/hpc/10690 Metadata
Created: 2022-07-23 12:07
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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 | -769.066616 |
| inchi | InChI=1S/C10H15BF3N/c1-3-15(4-2)10-8-6-5-7-9(10)11(12,13)14/h5-8,15H,3-4H2,1-2H3 |
| inchikey | JENLHQBHIYDONK-UHFFFAOYSA-N |