Nitrosobenzene dimerisation, cis, C2 symmetry TS G = -722.928493 qh-G -722.924959 DG = 23.9 (exp 15.7) guess(mix) G = -722.934400 DG = 21.8 gh-G -722.930769 Dqh-G 20.3
DOI: 10.14469/hpc/15273 Metadata
Created: 2025-06-08 13:09
Last modified: 2025-06-10 07:42
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-13-2-4-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-13-2-4-4.log | 233KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 26MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15278 | The mechanism of nitrosobenzene dimerisation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -722.934400 |
| inchi | InChI=1S/2C6H5NO/c2*8-7-6-4-2-1-3-5-6/h2*1-5H |
| inchikey | XEOPRWJHNRLJCG-UHFFFAOYSA-N |