AMPHEB Cs
DOI: 10.14469/hpc/2234 Metadata
Created: 2017-03-10 08:10
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 64MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C24H20B.H4N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-20H;1H4 |
| inchikey | YMPLOPNIKWSUOS-UHFFFAOYSA-N |