Willgerodt Int1 G = -994.478929 Rotamer GD3BJ G = -994.543835

DOI: 10.14469/hpc/7276 Metadata

Created: 2020-07-17 05:44

Last modified: 2020-07-21 08:53

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 655KB 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

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

Subject Keywords

KeywordValue
Gibbs_Energy -994.543835
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
inchikey ONRFBFZSBPZWDK-GFCCVEGCSA-N

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