The structure of tetrodotoxin
DOI: 10.14469/hpc/6278 Metadata
Created: 2019-11-08 07:43
Last modified: 2019-12-08 06:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/2738 | tetrodotoxin, zwitterionic form 1 (Woodward form) G=-1195.322683 DM 18.0 |
| 10.14469/hpc/6292 | tetrodotoxin, neutral form 3 iso G=-1195.339160 optrot = -30.36 |
| 10.14469/hpc/6331 | tetrodotoxin, zwitterionic form 1 (Woodward form) + CHCl3 G = -2614.662016 |
| 10.14469/hpc/6307 | tetrodotoxin, neutral form 3 iso + CHCl3 G= -2614.673269 |
| 10.14469/hpc/2737 | tetrodotoxin, zwitterionic form 2 G=-1195.305601 DM=14.6 |
| 10.14469/hpc/6280 | tetrodotoxin, neutral form 2 G= -1195.336249 DM=6.0 |
| 10.14469/hpc/6295 | tetrodotoxin, neutral form 5 G=-1195.332469 DM=6.5 optrot = -56.25 |
| 10.14469/hpc/6291 | tetrodotoxin, zwitterionic form 1 (Woodward form) optrot = -41.98 |
| 10.14469/hpc/6306 | tetrodotoxin, protonated form, acetic acid optrot = -36.65 |
| 10.14469/hpc/6344 | tetrodotoxin, zwitterionic form 1 (Woodward form) + 3H2O G=-1424.666178 DG = -1.5 kcal/mol |
| 10.14469/hpc/6277 | tetrodotoxin, neutral form 3 G=-1195.332469 DM=6.5 |
| 10.14469/hpc/6282 | tetrodotoxin, neutral form 3 iso G=-1195.339160 |
| 10.14469/hpc/6294 | tetrodotoxin, neutral form 4 G= -1195.336249 DM=6.0 optrot = 18.82 |
| 10.14469/hpc/6304 | tetrodotoxin, protonated form, acetic acid |
| 10.14469/hpc/6335 | tetrodotoxin, neutral form 3 iso + 2CHCl3 G= -4034.009143 |
| 10.14469/hpc/6352 | tetrodotoxin, neutral form 3 + 1CHCl3 E= -2614.95304 G=-2614.673681 |
| 10.14469/hpc/6279 | tetrodotoxin, neutral form 1 G= -1195.333842 DM=2.3 |
| 10.14469/hpc/6293 | tetrodotoxin, zwitterionic form 2 G=-1195.305601 DM=14.6 optrot = 11.03 |
| 10.14469/hpc/6338 | tetrodotoxin, zwitterionic form 1 (Woodward form) + 2CHCl3 G -4034.001261 |
| 10.14469/hpc/6345 | tetrodotoxin, neutral form 3 iso + 3H2O G=-1424.663778 |
| 10.14469/hpc/6351 | tetrodotoxin, neutral form 3 + 2CHCl3 E=-4034.2955 G=-4034.008054 |
| 10.14469/hpc/6449 | tetrodotoxin, neutral form 3 + 3H2O G=-1424.658595 |