HCl, G -460.684784 Def2-TZVPP => G = -460.850861
DOI: 10.14469/hpc/12641 Metadata
Created: 2023-05-31 12:43
Last modified: 2024-06-22 18:50
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| HCl.gjf | 240 | chemical/x-gaussian-input | Gaussian input file |
| HCl.log | 69KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 215KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 378 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14360 | Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12645 | 1, Def2-TZVPP |
| References | 10.14469/hpc/13371 | Cl(-) |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -460.850861 |
| inchi | InChI=1S/ClH/h1H |
| inchikey | VEXZGXHMUGYJMC-UHFFFAOYSA-N |