N2O2H2+PT, G -261.050669 ( G = -259.796140 + H2=-260.974323) 1st step DG = -47.91
DOI: 10.14469/hpc/15512 Metadata
Created: 2025-08-25 07:05
Last modified: 2025-08-25 09:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| N2O2+H2-pt.gjf | 484 | chemical/x-gaussian-input | Gaussian input file |
| N2O2+H2-pt.log | 132KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 917 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15516 | Hydrogenating the even more mysterious N≡N triple bond in a nitric oxide dimer. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -261.050669 |
| inchi | InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3) |
| inchikey | NFMHSPWHNQRFNR-UHFFFAOYSA-N |