NO + N2O2 to give NO2 and NNO TS 3-4 G = -389.689426, DG = 39.53 (30.28 @ 100M)
DOI: 10.14469/hpc/15544 Metadata
Created: 2025-08-27 17:08
Last modified: 2025-09-03 09:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| N3O3-3-12-7-5.gjf | 548 | chemical/x-gaussian-input | Gaussian input file |
| N3O3-3-12-7-5.log | 132KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.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/15549 | Alternative reactions of the N≡N triple bond in a nitric oxide dimer. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -389.689426 |
| inchi | InChI=1S/N3O3/c4-1-2-6-3-5 |
| inchikey | QZZKEWBFMZGKGC-UHFFFAOYSA-N |