H2, Def2-QZVPP, G = -1.178846 3H2 = -3.536538, H = -1.164055, 3H2, H = -3.492165
DOI: 10.14469/hpc/15520 Metadata
Created: 2025-08-25 14:30
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 |
|---|---|---|---|
| H2.gjf | 249 | chemical/x-gaussian-input | Gaussian input file |
| H2.log | 59KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 233KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 376 | 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 | -1.178846 |
| inchi | InChI=1S/H2/h1H |
| inchikey | UFHFLCQGNIYNRP-UHFFFAOYSA-N |