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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
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
DOI | Description |
---|---|
10.14469/hpc/5904 | DFT calculations for model systems using HCl + 2H2O, Choline, Urea or guanidine as 1,4-proton transfer catalyst. |
Subject Keywords
Keyword | Value |
---|---|
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 |