1,4 shift using two cholines, p-Cl-Ph, TS G=-2665.094347 DG=26.7

DOI: 10.14469/hpc/6004 Metadata

Created: 2019-08-08 06:18

Last modified: 2019-08-08 07:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 771KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 39MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 8KB 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 -2665.094347
inchi InChI=1S/C10H9ClN3O.C5H14NO.C5H13N.2Cl.H2O/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;1-6(2,3)4-5-7;1-5-6(2,3)4;;;/h2-5H,6H2,1H3;7H,4-5H2,1-3H3;1,5H2,2-4H3;;;1H2
inchikey BECSCSHMTHIOIJ-UHFFFAOYSA-N

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