DOI: 10.14469/hpc/4651 Metadata

Created: 2018-08-25 15:34

Last modified: 2019-02-05 16:48

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	707KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	32MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/4650	Organocatalytic cyclopropanation of an enal: (computational) product stereochemical assignments.

Subject Keywords

Keyword	Value
Gibbs_Energy	-910.859820
inchi	InChI=1S/C11H10N2O5/c1-6-9(5-14)11(6)8-3-2-7(12(15)16)4-10(8)13(17)18/h2-6,9,11H,1H3/t6-,9-,11+/m0/s1
inchikey	GFODCHDYBGYDQF-DQBIJJQNSA-N

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