N2H2 G =-110.646955 (N2 + H2 = -110.723869) First step DG = +48.26
DOI: 10.14469/hpc/15510 Metadata
Created: 2025-08-25 06:54
Last modified: 2025-08-25 14:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| N2H2.gjf | 367 | chemical/x-gaussian-input | Gaussian input file |
| N2H2.log | 125KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 426KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 646 | 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 | -110.646955 |
| inchi | InChI=1S/H2N2/c1-2/h1-2H/b2-1+ |
| inchikey | RAABOESOVLLHRU-OWOJBTEDSA-N |