1,4 shift using urea, N-Me, other N protonated TS G= -660.696694

DOI: 10.14469/hpc/5954 Metadata

Created: 2019-07-23 09:05

Last modified: 2019-07-26 06:51

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 791KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 6MB 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 -660.696694
inchi InChI=1S/C5H8N3O.CH5N2O/c1-4(9)5-3-8(2)7-6-5;2-1(3)4/h3H2,1-2H3;2H3,(H2,3,4)
inchi InChI=1S/C6H13N5O2/c1-4(12)6-3-11(2,10-9-6)15-8-5(13)7-14-6/h3,8H2,1-2H3,(H,7,13)/t6-/m0/s1
inchi InChI=1S/C5H8N3O.CH5N2O/c1-4(9)5-3-8(2)7-6-5;2-1(3)4/h3H2,1-2H3;2H3,(H2,3,4)
inchikey AHOLTQPGDYNJRQ-LURJTMIESA-N
inchikey BCZLONYOVKAJNW-UHFFFAOYSA-N

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