DOI: 10.14469/hpc/7029 Metadata

Created: 2020-03-24 08:54

Last modified: 2020-03-25 08:50

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	870KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	9MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/7027	The mechanism of Michael 1,4 Nucleophilic addition: a computationally derived reaction pathway.

Subject Keywords

Keyword	Value
Gibbs_Energy	-515.557495
inchi	InChI=1S/C3H4O2.C3H4O.H3N/c4-2-1-3-5;1-2-3-4;/h2-3H,1H2;2-3H,1H2;1H3
inchikey	FZRJVTZUBIXEQA-UHFFFAOYSA-N

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