trioxapropellane dissociation to CO + CO2
DOI: 10.14469/hpc/11162 Metadata
Created: 2022-09-15 08:02
Last modified: 2022-09-18 07:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
checkpoint-56.gjf | 424 | chemical/x-gaussian-input | Gaussian input file |
checkpoint-56.log | 248KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint-56.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 828 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -301.804625 |
inchi | InChI=1S/C2O3/c3-2-4-1-5-2 |
inchi | InChI=1S/CO2.CO/c2-1-3;1-2 |
inchi | InChI=1S/C2O3/c3-2-4-1-5-2 |
inchikey | XXLDWSKFRBJLMX-UHFFFAOYSA-N |
inchikey | QJHBOUPWBMGREN-UHFFFAOYSA-N |