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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations of optical rotations

Files

FilenameSizeTypeDescription
glyceraldehyde+H2O.xls 24KB application/vnd.ms-excel Optical rotations

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Members

DOIDescription
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

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