C4O6 => 2CO2 + 2CO, C2 symmetry water
DOI: 10.14469/hpc/10605 Metadata
Created: 2022-06-11 20:13
Last modified: 2022-06-22 06:55
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-4-3.gjf | 762 | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-4-3.log | 344KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10619 | Dioxane tetraketone - an ACS molecule of the week with a mystery |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -603.740642 |
| inchi | InChI=1S/2C2O3/c2*3-1-2(4)5 |
| inchikey | HSGQGDZBXRYCHL-UHFFFAOYSA-N |