R-glyceraldehyde 1 + H2O G = -420.150249

DOI: 10.14469/hpc/6430 Metadata

Created: 2019-12-05 06:35

Last modified: 2019-12-07 08:58

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 639KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB 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
Gibbs_Energy -420.150249
inchi InChI=1S/C3H6O3.H2O/c4-1-3(6)2-5;/h1,3,5-6H,2H2;1H2/t3-;/m0./s1
inchi InChI=1S/C3H8O4/c4-1-3-2-5-8-7-9-6-3/h2-4,7H,1H2/t3-/m1/s1
inchi InChI=1S/C3H6O3.H2O/c4-1-3(6)2-5;/h1,3,5-6H,2H2;1H2/t3-;/m0./s1
inchikey RUPRSVPUBSOMGZ-GSVOUGTGSA-N
inchikey FGYCSQRCTFCLHP-DFWYDOINSA-N

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