100
DOI: 10.14469/hpc/9970 Metadata
Created: 2021-11-18 11:48
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.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 427KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 14MB | 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 | -1197.408695 |
| inchi | InChI=1S/C13H8F3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8H |
| inchikey | WHRHKYORCRRTCY-UHFFFAOYSA-N |