What effect do explicit solvent molecules have on calculated optical rotation: D-(+)-Glyceraldehyde.
DOI: 10.14469/hpc/6445 Metadata
Created: 2019-12-07 08:51
Last modified: 2019-12-07 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations of optical rotations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| glyceraldehyde+H2O.xls | 24KB | application/vnd.ms-excel | Optical rotations |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/6439 | R-glyceraldehyde 2 + H2O iso G = -420.155324 optrot -137.19 |
| 10.14469/hpc/6444 | R-glyceraldehyde 3 + H2O, G= -420.151341, optrot 230.42 |
| 10.14469/hpc/6443 | R-glyceraldehyde 1 + H2O G = -420.150249 optrot= -351.20 |
| 10.14469/hpc/6438 | R-glyceraldehyde 2 + H2O iso G = -420.155324 |
| 10.14469/hpc/6442 | R-glyceraldehyde 4 + H2O iso G = -420.154199 |
| 10.14469/hpc/6441 | R-glyceraldehyde 3 + H2O, G= -420.151341 |
| 10.14469/hpc/6437 | R-glyceraldehyde 2 + H2O iso G=-420.152722 optrot -291.18 |
| 10.14469/hpc/6440 | R-glyceraldehyde 4 + H2O iso G=-420.151906 optrot -300.48 |
| 10.14469/hpc/6423 | R-glyceraldehyde 4 + H2O G = -420.154199 optrot -309.01 |
| 10.14469/hpc/6418 | R-glyceraldehyde 2 + H2O G = -420.155131 optrot -145.74 |
| 10.14469/hpc/6419 | R-glyceraldehyde 1 + H2O iso G = -420.149776 |
| 10.14469/hpc/6422 | R-glyceraldehyde 4 + H2O G = -420.154199 |
| 10.14469/hpc/6430 | R-glyceraldehyde 1 + H2O G = -420.150249 |
| 10.14469/hpc/6425 | R-glyceraldehyde 2 + H2O G = -420.155131 |
| 10.14469/hpc/6424 | R-glyceraldehyde 2 + H2O iso G=-420.152722 |