OH.6H2O 6-311++G(d,p/SCRF=water G = -534.557063 Total G = -1,070.004539 DG = -1.2 vs contact ion pair
DOI: 10.14469/hpc/8011 Metadata
Created: 2021-03-22 10:15
Last modified: 2021-04-04 08:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | 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 | -534.557063 |
| inchi | InChI=1S/6H2O.HO/h6*1H2;1H |
| inchikey | GHGRDJBUZXLARK-UHFFFAOYSA-N |