91-Acetonitrile
DOI: 10.14469/hpc/9959 Metadata
Created: 2021-11-10 21:48
Last modified: 2022-04-04 06:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Acetonitrile.gjf | 898 | chemical/x-gaussian-input | Gaussian input file |
| Acetonitrile.log | 330KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | 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 | -347.741134 |
| inchi | InChI=1S/C5H5FN/c6-7-4-2-1-3-5-7/h1-5H |
| inchi | InChI=1S/C5H5FN/c6-7-4-2-1-3-5-7/h1-5H/q+1 |
| inchi | InChI=1S/C5H5FN/c6-7-4-2-1-3-5-7/h1-5H |
| inchikey | UWDCUCCPBLHLTI-UHFFFAOYSA-N |
| inchikey | UWSGOQPKPZSHEG-UHFFFAOYSA-N |