DOI: 10.14469/hpc/4795 Metadata

Created: 2018-11-15 17:20

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	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	14MB	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/4785	Peracetic acid epoxidation of cis-dicyanopropene.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C5H4N2O.C2H4O2/c1-5(3-7)4(2-6)8-5;1-2(3)4/h4H,1H3;1H3,(H,3,4)/t4-,5+;/m0./s1
inchi	InChI=1S/C5H4N2.C2H3O2.HO/c1-5(4-7)2-3-6;1-2(3)4;/h2H,1H3;1H3;1H/b5-2-;;
inchi	InChI=1S/C5H4N2O.C2H4O2/c1-5(3-7)4(2-6)8-5;1-2(3)4/h4H,1H3;1H3,(H,3,4)/t4-,5+;/m0./s1
inchikey	OXVCQQWFAFJYQO-UYXJWNHNSA-N
inchikey	NMGOTKWQRWWOSH-JIIDDASXSA-N
inchikey	OXVCQQWFAFJYQO-UYXJWNHNSA-N

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