NO + N2O2 to give NO2 and NNO => TS IRC => Weak ON...NO isomer + NO G = -389.712280 (3*NO = -389.752413, DG = 25.18
DOI: 10.14469/hpc/15548 Metadata
Created: 2025-08-29 07:18
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 |
|---|---|---|---|
| checkpoint-15-2.gjf | 498 | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-15-2.log | 422KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 907 | 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 | -389.712280 |
| inchi | InChI=1S/N2O2.NO/c3-1-2-4;1-2 |
| inchi | InChI=1S/N3O3/c4-2-3-5-1-6(2)3/t2-,3-/m1/s1 |
| inchi | InChI=1S/N2O2.NO/c3-1-2-4;1-2 |
| inchikey | DRANPYQCFSSZIT-PWNYCUMCSA-N |
| inchikey | UNBKMTNEXNAWGK-UHFFFAOYSA-N |