Dioxane tetraketone - an ACS molecule of the week with a mystery
DOI: 10.14469/hpc/10619 Metadata
Created: 2022-06-22 06:52
Last modified: 2022-06-26 08:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/10618 | C3O3 NMR (167 predicted, 156.6 calc) |
| 10.14469/hpc/10617 | C4O6, NMR wB97Xd/aug-cc-pvdz 13C = 144.94 obs 148.2 calc. |
| 10.14469/hpc/10606 | C4O6 => 2CO2 + 2CO, C2 symmetry, water, IRC |
| 10.14469/hpc/10605 | C4O6 => 2CO2 + 2CO, C2 symmetry water |
| 10.14469/hpc/10607 | C4O6 => 2CO2 + 2CO, C2 symmetry IRC |
| 10.14469/hpc/10604 | C4O6 => 2CO2 + 2CO, C2 symmetry G = -603.728999 |
| 10.14469/hpc/10608 | C4O6, reactant, G = -603.787812 |