Hydronium hydroxide, proton transfer to give > 14.H2O G = -1070.041744 DG = -23.3 lower than separated ion pair
DOI: 10.14469/hpc/8017 Metadata
Created: 2021-03-23 07:20
Last modified: 2021-04-04 08:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | 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 | -1070.041744 |
| inchi | InChI=1S/14H2O/h14*1H2 |
| inchi | InChI=1S/H28O14/c1-15-2-19-8-25-14-28-11-22-5-16-3-20-9-26-13(30-14,24-7-18-1)27-10-21-4-17-6-23-12-29-14/h1-12H |
| inchi | InChI=1S/14H2O/h14*1H2 |
| inchikey | OANVAFGDKJQBGV-UHFFFAOYSA-N |
| inchikey | TWLJWEQKYSWFMV-UHFFFAOYSA-N |