(i-Pr)4C QEMJOH
DOI: 10.14469/hpc/8718 Metadata
Created: 2021-08-15 14:00
Last modified: 2021-08-16 09:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| QEMJOH.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| QEMJOH.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 42MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.5517/cc4wvnh | Crystal structure determination |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -512.158759 |
| inchi | InChI=1S/C13H28/c1-9(2)13(10(3)4,11(5)6)12(7)8/h9-12H,1-8H3 |
| inchikey | UXDIDKSSHYFFFT-UHFFFAOYSA-N |