NH3*2 = -56.560409*2 -113.120818 (N2 + 3H2 = -113.088109) DG QZVPP DF = -20.5
DOI: 10.14469/hpc/15519 Metadata
Created: 2025-08-25 10:16
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 |
|---|---|---|---|
| NH3.gjf | 367 | chemical/x-gaussian-input | Gaussian input file |
| NH3.log | 110KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 976KB | 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 | -56.560409 |
| inchi | InChI=1S/H3N/h1H3 |
| inchikey | QGZKDVFQNNGYKY-UHFFFAOYSA-N |