NHC wfn
DOI: 10.14469/hpc/1473 Metadata
Created: 2016-09-04 08:56
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 730 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 371KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 104KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2,4-5H |
| inchi | InChI=1S/C3H5N2/c1-2-5-3-4-1/h1-5H |
| inchikey | ATQYNBNTEXNNIK-UHFFFAOYSA-N |
| inchikey | OWVQIMUTZWMDGQ-UHFFFAOYSA-N |