HCl as ion pair
DOI: 10.14469/hpc/12780 Metadata
Created: 2023-07-04 10:56
Last modified: 2023-07-06 11:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| HCl.gjf | 334 | chemical/x-gaussian-input | Gaussian input file |
| HCl.log | 137KB | chemical/x-gaussian-log | Gaussian log file |
| HCl.fchk | 107KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 380 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12674 | Chenlin's 1st project |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -460.684788 |
| inchi | InChI=1S/ClH/h1H |
| inchikey | VEXZGXHMUGYJMC-UHFFFAOYSA-N |