1,4 shift with N-Me, 2H2O + HCl + acetyl, TS N-N cleavage G=-1049.175605

DOI: 10.14469/hpc/5958 Metadata

Created: 2019-07-24 21:40

Last modified: 2019-07-26 07:00

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 174KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB 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/5904 DFT calculations for model systems using HCl + 2H2O, Choline, Urea or guanidine as 1,4-proton transfer catalyst.

Subject Keywords

KeywordValue
Gibbs_Energy -1049.175605
inchi InChI=1S/C5H9N3O.ClH.2H2O/c1-4(9)5(8-6)3-7-2;;;/h7H,3H2,1-2H3;1H;2*1H2/b8-5+;;;
inchikey RTGJUHRYDPHSAK-JNSJFKBPSA-N

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