DOI: 10.14469/hpc/7110 Metadata

Created: 2020-04-09 20:07

Last modified: 2020-04-16 10:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	19MB	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/7027	The mechanism of Michael 1,4 Nucleophilic addition: a computationally derived reaction pathway.

Subject Keywords

Keyword	Value
Gibbs_Energy	-994.543630
inchi	InChI=1S/C7H8S.C3H4O.H3N.H2O/c1-6-2-4-7(8)5-3-6;1-2-3-4;;/h2-5,8H,1H3;2-3H,1H2;1H3;1H2
inchi	InChI=1S/C10H17NO2S/c1-3-8-13-16-11(15-12)17-14-10-6-4-9(2)5-7-10/h3-8,11H,1,12H2,2H3
inchi	InChI=1S/C7H8S.C3H4O.H3N.H2O/c1-6-2-4-7(8)5-3-6;1-2-3-4;;/h2-5,8H,1H3;2-3H,1H2;1H3;1H2
inchikey	GLZSSTZECIEYTK-UHFFFAOYSA-N
inchikey	UVKGHNNMTGVQJN-UHFFFAOYSA-N

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