Willgerodt TS3 (final 1,2-H shift) DG3BJ G = -994.485324 DG = 42.6

DOI: 10.14469/hpc/7285 Metadata

Created: 2020-07-19 10:06

Last modified: 2020-07-21 08:54

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 762KB 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

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

Subject Keywords

KeywordValue
Gibbs_Energy -994.485324
inchi InChI=1S/C12H15NOS/c15-12(13-6-8-14-9-7-13)10-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2/t12-/m0/s1
inchikey INIXSZFMSHJXAY-LBPRGKRZSA-N

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