1,4 shift with N-Me, 2H2O + HCl + acetyl, TS G=-1049.165047 ΔG=14.7 (ΔG 15.9 relative to N4 prot) IRC
DOI: 10.14469/hpc/5955 Metadata
Created: 2019-07-23 10:09
Last modified: 2019-07-26 06:56
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | 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
| 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 |
|---|---|
| inchi | InChI=1S/C5H9N3O.ClH.2H2O/c1-4(9)5-3-8(2)7-6-5;;;/h8H,3H2,1-2H3;1H;2*1H2 |
| inchikey | MRSCXWRJLPLWLH-UHFFFAOYSA-N |