NO + N2O2 to give NO2 and NNO Intermediate woith NN 1.938, G = -389.714661 DG = 23.69
DOI: 10.14469/hpc/15555 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 |
|---|---|---|---|
| RP.gjf | 515 | chemical/x-gaussian-input | Gaussian input file |
| RP.log | 96KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 859 | 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 | -389.714661 |
| inchi | InChI=1S/3NO/c3*1-2 |
| inchikey | JWRHXXGAYBOTHJ-UHFFFAOYSA-N |