tetrodotoxin, neutral form 3 + 3H2O G=-1424.658595
DOI: 10.14469/hpc/6449 Metadata
Created: 2019-12-08 06:39
Last modified: 2019-12-10 08:58
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 470KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 49MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6278 | The structure of tetrodotoxin |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1424.658595 |
| inchi | InChI=1S/C11H17N3O8.3H2O/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5;;;/h2-7,15-20H,1H2,(H3,12,13,14);3*1H2/t2-,3-,4-,5+,6-,7+,9+,10-,11+;;;/m1.../s1 |
| inchikey | UHSNOCZNFBXGST-WYNVPTRISA-N |