1,4 shift with N-Me, 2H2O + HCl + acetyl, Reactant N4 protonated, G=-1049.190434

DOI: 10.14469/hpc/5951 Metadata

Created: 2019-07-23 09:05

Last modified: 2019-07-26 06:58

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 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 0 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 -1049.190434
inchi InChI=1S/C5H10N3O.Cl.2H2O/c1-4(9)5-3-8(2)7-6-5;;;/h5,8H,3H2,1-2H3;;2*1H2/t5-;;;/m1.../s1
inchikey JVUPZVFITWYMPS-QVJBSGFVSA-N

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