DOI: 10.14469/hpc/7080 Metadata

Created: 2020-03-29 14:48

Last modified: 2020-03-29 15:00

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	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	10MB	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
inchi	InChI=1S/C6H10O3.H3N/c1-9-6(5-8)3-2-4-7;/h2,4-7H,3H2,1H3;1H3/b4-2+;/t6-;/m1./s1
inchi	InChI=1S/C3H5O2.C3H4O.H4N/c1-5-3-2-4;1-2-3-4;/h2-3H,1H3;2-3H,1H2;1H4
inchi	InChI=1S/C6H10O3.H3N/c1-9-6(5-8)3-2-4-7;/h2,4-7H,3H2,1H3;1H3/b4-2+;/t6-;/m1./s1
inchikey	WNIRJQYCAWIETO-RZYUAWLJSA-N
inchikey	ZDRWWWOMZZKYFN-UHFFFAOYSA-N
inchikey	WNIRJQYCAWIETO-RZYUAWLJSA-N

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