1,4 shift with N-Me, 2H2O + HCl + acetyl, TS G=--1700.577871 DG = 6.6

DOI: 10.14469/hpc/5960 Metadata

Created: 2019-07-25 07:07

Last modified: 2019-07-26 07:01

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 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB 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 -1700.577871
inchi InChI=1S/C10H10ClN3O.Cl.2H2O.H/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;;;;/h2-5,13H,6H2,1H3;;2*1H2;/b14-10-;;;;
inchi InChI=1S/C10H15Cl2N3O3/c1-7(16)10(14-13,19-18-20-12)6-15(21-17)9-4-2-8(11)3-5-9/h2-5,18H,6,17H2,1H3/t10-/m0/s1
inchi InChI=1S/C10H10ClN3O.Cl.2H2O.H/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;;;;/h2-5,13H,6H2,1H3;;2*1H2;/b14-10-;;;;
inchikey HCSVJWHLLHNVAL-JTQLQIEISA-N
inchikey HJPGCVGZUFMBRZ-DISYDDPCSA-N

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