1,4 shift using urea , p-Cl-Ph-N, TS G=-1312.108107 ΔG=29.8

DOI: 10.14469/hpc/5963 Metadata

Created: 2019-07-26 06:48

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 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 728KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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 -1312.108107
inchi InChI=1S/C10H9ClN3O.CH5N2O/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;2-1(3)4/h2-5H,6H2,1H3;2H3,(H2,3,4)
inchi InChI=1S/C11H14ClN5O2/c1-7(18)11(20-14-10(13)19)6-17(16-15-11)9-4-2-8(12)3-5-9/h2-5H,6,14H2,1H3,(H2,13,19)/t11-/m0/s1
inchi InChI=1S/C10H9ClN3O.CH5N2O/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;2-1(3)4/h2-5H,6H2,1H3;2H3,(H2,3,4)
inchikey AWKXLKSPNCEQBP-NSHDSACASA-N
inchikey XULNEYGZCKBQMF-UHFFFAOYSA-N

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