C3O3 NMR (167 predicted, 156.6 calc)
DOI: 10.14469/hpc/10618 Metadata
Created: 2022-06-22 06:45
Last modified: 2022-06-22 07:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C2O3.gjf | 436 | chemical/x-gaussian-input | Gaussian input file |
| C2O3.log | 128KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 967KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 821 | 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 | -301.772936 |
| inchi | InChI=1S/C2O3/c3-1-2(4)5-1 |
| inchikey | PFPYHYZFFJJQFD-UHFFFAOYSA-N |