N2H2, Def-QZVPP, G =-110.653563 (N2 + H2 = -110.730417 ) First step DG = +48.23
DOI: 10.14469/hpc/15521 Metadata
Created: 2025-08-25 14:31
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 |
|---|---|---|---|
| N2H2-2.gjf | 367 | chemical/x-gaussian-input | Gaussian input file |
| N2H2-2.log | 77KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 648 | 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 | -110.653563 |
| inchi | InChI=1S/H2N2/c1-2/h1-2H/b2-1+ |
| inchikey | RAABOESOVLLHRU-OWOJBTEDSA-N |