LEDXEX
DOI: 10.14469/hpc/8077 Metadata
Created: 2021-04-11 06:19
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 | 51MB | 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 | -850.154514 |
| inchi | InChI=1S/C14H26O4/c1-8(15)9-10(13(2,3)4)17-12(14(5,6)7)18-11(9)16/h8-10,12,15H,1-7H3/t8-,9+,10-,12+/m1/s1 |
| inchikey | MQFUZXLCJMVJKU-KLBPJQLPSA-N |