H3+ wfn
DOI: 10.14469/hpc/2157 Metadata
Created: 2017-02-12 09:09
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 | 383 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 37KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 59KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 355 | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 2KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/H2.H/h1H; |
| inchi | InChI=1S/H3/c1-2-3-1 |
| inchi | InChI=1S/3H |
| inchikey | QDEJBXQRMNYJLZ-UHFFFAOYSA-N |
| inchikey | FVJJEQURJXHDEY-UHFFFAOYSA-N |
| inchikey | MZGVMOHMHISZGA-UHFFFAOYSA-N |