Haloamidines, NN cyclisation, TS -1184.969423

DOI: 10.14469/hpc/5031 Metadata

Created: 2019-02-10 17:03

Last modified: 2019-02-16 12:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/5045 The Graham reaction: Deciding upon a "reasonable mechanism".

Subject Keywords

KeywordValue
Gibbs_Energy -1184.969423

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