1,3 shift with N-Me, 2H2O + HCl + acetyl, TS G=-1049.146600 ΔG=26.2
DOI: 10.14469/hpc/5903 Metadata
Created: 2019-06-18 18:13
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 | 173KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | 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 |
|---|---|
| Gibbs_Energy | -1049.146600 |
| inchi | InChI=1S/C5H9N3O.Cl.2H2O.H/c1-4(9)5-3-8(2)7-6-5;;;;/h7H,3H2,1-2H3;;2*1H2; |
| inchikey | VYJZCUKJGOTZLP-UHFFFAOYSA-N |