H2S, B3LYP+GD3+BJ/Def2-SVPP,
DOI: 10.14469/hpc/11701 Metadata
Created: 2022-11-04 07:48
Last modified: 2022-11-07 16:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| H2S.gjf | 409 | chemical/x-gaussian-input | Gaussian input file |
| H2S.log | 75KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 108KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 515 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10353 | Amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -399.280357 |
| inchi | InChI=1S/H2S/h1H2 |
| inchikey | RWSOTUBLDIXVET-UHFFFAOYSA-N |