DOI: 10.14469/hpc/7277 Metadata

Created: 2020-07-17 05:46

Last modified: 2020-07-21 08:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	626KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	19MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/7294	The Willgerodt-Kindler Reaction: mechanistic reality check 1.

Subject Keywords

Keyword	Value
Gibbs_Energy	-994.526229
inchi	InChI=1S/C12H15NOS/c15-12-11(10-4-2-1-3-5-10)13(12)6-8-14-9-7-13/h1-5,11-12H,6-9H2/t11-,12+/m0/s1
inchi	InChI=1S/C12H15NOS/c15-10-12(11-4-2-1-3-5-11)13-6-8-14-9-7-13/h1-5,10,12H,6-9H2/t12-/m1/s1
inchi	InChI=1S/C12H15NOS/c15-12-11(10-4-2-1-3-5-10)13(12)6-8-14-9-7-13/h1-5,11-12H,6-9H2/t11-,12+/m0/s1
inchikey	ONRFBFZSBPZWDK-GFCCVEGCSA-N
inchikey	VSVKKNXVRGMQDK-NWDGAFQWSA-N

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