N2H4 G = -111.859411 (N2 + 2H2 =-111.902052, overall DG = +26.76; N2H2 +H2 = -111.825138, 2nd step DG -21.51; +48.26 - 21.51 = +26.7
DOI: 10.14469/hpc/15509 Metadata
Created: 2025-08-25 06:53
Last modified: 2025-08-25 14:50
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| N2H4-2.gjf | 485 | chemical/x-gaussian-input | Gaussian input file |
| N2H4-2.log | 272KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 675KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 915 | 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 | -111.859411 |
| inchi | InChI=1S/H4N2/c1-2/h1-2H2 |
| inchikey | OAKJQQAXSVQMHS-UHFFFAOYSA-N |