N2O2 as strong dimer TS as trans biradical, TS from biradical to NN triple bond.
DOI: 10.14469/hpc/15477 Metadata
Created: 2025-08-16 10:14
Last modified: 2025-08-17 12:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| N2O2-TS-5.gjf | 436 | chemical/x-gaussian-input | Gaussian input file |
| N2O2-TS-5.log | 100KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 652 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15480 | The even more mysterious N≡N triple bond in nitric oxide dimer. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -259.785167 |
| inchi | InChI=1S/N2O2/c3-1-2-4 |
| inchikey | AZLYZRGJCVQKKK-UHFFFAOYSA-N |