Hydronium hydroxide. 12H2O G = -1070.002748
DOI: 10.14469/hpc/8021 Metadata
Created: 2021-03-23 17:53
Last modified: 2021-04-04 08:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation as close ion pair with water bridges connecting the two ions. Separation energy for ion pair from 3.3A to infinity = +1.1 kcal/mol.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 369KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/8068 | Hydronium Hydroxide energies |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1070.002748 |
| inchi | InChI=1S/13H2O.HO.H/h13*1H2;1H; |
| inchi | InChI=1S/H3O.12H2O.HO/h1H3;12*1H2;1H |
| inchi | InChI=1S/13H2O.HO.H/h13*1H2;1H; |
| inchikey | DGGLZBKJNIQLTG-UHFFFAOYSA-N |
| inchikey | HDFIOPFCUZXUBN-UHFFFAOYSA-N |