trioxapropellane, TS to CO2 + CO TS1 (not TS2)
DOI: 10.14469/hpc/11164 Metadata
Created: 2022-09-15 09:15
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-56-2-5.gjf | 476 | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-56-2-5.log | 191KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-56.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 909 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -301.664229 |
| inchi | InChI=1S/C2O3/c3-1-2(3,4-1)5-1/t1-,2+ |
| inchikey | AWMGFUSNPLVYIN-XIXRPRMCSA-N |