tetrodotoxin, neutral form 3 iso + 2CHCl3 G= -4034.009143
DOI: 10.14469/hpc/6335 Metadata
Created: 2019-11-21 10:36
Last modified: 2019-11-29 06:28
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 | 492KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 65MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | 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 | -4034.009143 |
| inchi | InChI=1S/C11H17N3O8.2CHCl3/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;2*2-1(3)4/h2-7,15-20H,1H2,(H3,12,13,14);2*1H/t2-,3-,4-,5+,6-,7+,9+,10-,11+;;/m1../s1 |
| inchikey | NXHUFGURWBPEPB-BMCLYLDOSA-N |