C4O6, NMR wB97Xd/aug-cc-pvdz 13C = 144.94 obs 148.2 calc.
DOI: 10.14469/hpc/10617 Metadata
Created: 2022-06-22 06:43
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 |
|---|---|---|---|
| C4O6-ts-2-2-3-2.gjf | 731 | chemical/x-gaussian-input | Gaussian input file |
| C4O6-ts-2-2-3-2.log | 235KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | 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 | -603.636919 |
| inchi | InChI=1S/C4O6/c5-1-2(6)10-4(8)3(7)9-1 |
| inchikey | WBHICAWASPYOHL-UHFFFAOYSA-N |