C2O4, dioxetane diketone TS G = -377.127212 DG = 12.4 IRC
DOI: 10.14469/hpc/10641 Metadata
Created: 2022-06-27 07:56
Last modified: 2022-07-11 23:41
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C2O4-ts.gjf | 563 | chemical/x-gaussian-input | Gaussian input file |
| C2O4-ts.log | 813KB | chemical/x-gaussian-log | Gaussian log file |
| C2O4-ts.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 993 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/2CO2/c2*2-1-3 |
| inchi | InChI=1S/C2O4/c3-1-2(4,5-1)6-1 |
| inchikey | LUDWIQMUCXOAHN-UHFFFAOYSA-N |
| inchikey | MVWDJLOUEUAWIE-UHFFFAOYSA-N |
| inchikey | LUDWIQMUCXOAHN-UHFFFAOYSA-N |