Oxalic acid diamide, dianion, G = -495.809238 C=C stretch TS G = -495.746619, DG = 39.3 IRC biradicals allowed
DOI: 10.14469/hpc/15678 Metadata
Created: 2026-01-15 15:00
Last modified: 2026-01-15 16:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-12-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-12-2.log | 16MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-12.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 25MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/2C3H6NO/c2*1-4(2)3-5/h2*1-2H3 |
| inchikey | UFULYRMVUMKKHA-UHFFFAOYSA-N |