R-glyceraldehyde 3 + H2O, G= -420.151341
DOI: 10.14469/hpc/6441 Metadata
Created: 2019-12-07 08:42
Last modified: 2019-12-07 09:00
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 | 662KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | 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/6445 | What effect do explicit solvent molecules have on calculated optical rotation: D-(+)-Glyceraldehyde. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -420.151341 |
| inchi | InChI=1S/C3H6O3.H2O/c4-1-3(6)2-5;/h1,3,5-6H,2H2;1H2/t3-;/m0./s1 |
| inchi | InChI=1S/C3H8O4/c4-1-3(5)2-7-8-6/h1,3,5H,2,6H2/t3-/m0/s1 |
| inchi | InChI=1S/C3H6O3.H2O/c4-1-3(6)2-5;/h1,3,5-6H,2H2;1H2/t3-;/m0./s1 |
| inchikey | AFHNRZRJKLDYDY-VKHMYHEASA-N |
| inchikey | FGYCSQRCTFCLHP-DFWYDOINSA-N |