NO + N2O2 to give NO2 and NNO TS for initial N-O bond formation, G = -389.692528 DG = 37.58 IRC Dissociation to give weak ON...NO bond, E referenced to 24 = ~35.
DOI: 10.14469/hpc/15554 Metadata
Created: 2025-09-04 06:29
Last modified: 2025-09-04 07:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-15.gjf | 578 | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-15.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-15.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 946 | 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 |
|---|---|
| inchi | InChI=1S/N3O3/c4-1-2-6-3-5 |
| inchi | InChI=1S/N2O2.NO/c3-1-2-4;1-2 |
| inchi | InChI=1S/N3O3/c4-1-2-6-3-5 |
| inchikey | QZZKEWBFMZGKGC-UHFFFAOYSA-N |
| inchikey | UNBKMTNEXNAWGK-UHFFFAOYSA-N |
| inchikey | QZZKEWBFMZGKGC-UHFFFAOYSA-N |