N2O2H4+PT G= -262.214727 ( -259.796140 + 2H2= -262.152506, DG = -39.04; N2O4H2 + H2 =-262.228852, 2nd step +8.86 overall DG = -39.04
DOI: 10.14469/hpc/15513 Metadata
Created: 2025-08-25 07:12
Last modified: 2025-08-25 17:06
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| N2O2+H4-iso.gjf | 602 | chemical/x-gaussian-input | Gaussian input file |
| N2O2+H4-iso.log | 202KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | 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 | -262.214727 |
| inchi | InChI=1S/H4N2O2/c3-1-2-4/h1-4H |
| inchikey | GAFDBAYKQMRIMD-UHFFFAOYSA-N |