R-glyceraldehyde 7

DOI: 10.14469/hpc/6393 Metadata

Created: 2019-12-02 13:52

Last modified: 2019-12-06 15:19

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 385KB 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/6436 The (+) in D-(+)-glyceraldehyde means it has a positive optical rotation? Wrong!

Subject Keywords

KeywordValue
Gibbs_Energy -343.686851
inchi InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1
inchikey MNQZXJOMYWMBOU-VKHMYHEASA-N

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