Oxalic acid diamide, dianion, G = -495.809238 as monomer G = -247.919338 (2G =-495.838676) DG = -18.47
DOI: 10.14469/hpc/15673 Metadata
Created: 2026-01-10 11:57
Last modified: 2026-01-15 15:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-10.gjf | 791 | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-10.log | 330KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -247.919338 |
| inchi | InChI=1S/C3H6NO/c1-4(2)3-5/h1-2H3 |
| inchikey | WZZXFVXLEUXQCI-UHFFFAOYSA-N |