OH.3H2O 6-311++G(d,p/SCRF=water E = -305.305881, G = -305.261518. Total for 9H2O = -840.708994
DOI: 10.14469/hpc/8010 Metadata
Created: 2021-03-22 10:07
Last modified: 2021-04-04 08:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 899 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 755KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 951KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | 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 | -305.261518 |
| inchi | InChI=1S/3H2O.HO/h3*1H2;1H |
| inchikey | IQBYXANLTCMDRL-UHFFFAOYSA-N |