LEDXEX mod
DOI: 10.14469/hpc/8078 Metadata
Created: 2021-04-11 06:38
Last modified: 2021-04-11 07:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 55MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | 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 |
|---|---|
| Gibbs_Energy | -962.352304 |
| inchi | InChI=1S/C15H24O5/c1-8-9-10(13(2,3)4)18-15(14(5,6)7,19-11(8)16)20-12(9)17/h8-10H,1-7H3/t8-,9+,10-,15+/m1/s1 |
| inchikey | MWXSZUWCIYJLKA-VGAUDOQQSA-N |