DOI: 10.14469/hpc/6392 Metadata

Created: 2019-12-02 13:51

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

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	370KB	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

DOI	Description
10.14469/hpc/6436	The (+) in D-(+)-glyceraldehyde means it has a positive optical rotation? Wrong!

Subject Keywords

Keyword	Value
Gibbs_Energy	-343.686850
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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