DOI: 10.14469/hpc/6437 Metadata

Created: 2019-12-07 08:41

Last modified: 2019-12-07 09:00

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	34KB	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/6445	What effect do explicit solvent molecules have on calculated optical rotation: D-(+)-Glyceraldehyde.

Subject Keywords

Keyword	Value
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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