R-glyceraldehyde 2 + H2O G = -420.155131 optrot -145.74

DOI: 10.14469/hpc/6418 Metadata

Created: 2019-12-05 06:32

Last modified: 2019-12-07 08:57

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 35KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6445 What effect do explicit solvent molecules have on calculated optical rotation: D-(+)-Glyceraldehyde.

Subject Keywords

KeywordValue
inchi InChI=1S/C3H6O3.H2O/c4-1-3(6)2-5;/h1,3,5-6H,2H2;1H2/t3-;/m0./s1
inchikey FGYCSQRCTFCLHP-DFWYDOINSA-N

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