1,4 shift using urea, N-Me, other N protonated TS G= -660.696694 ΔG = 34.6, IRC
DOI: 10.14469/hpc/5949 Metadata
Created: 2019-07-23 09:04
Last modified: 2019-07-26 06:55
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 | 4MB | 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.CH4N2O/c1-4(9)5-3-8(2)7-6-5;2-1(3)4/h5H,3H2,1-2H3;2H,3H3/t5-;/m1./s1 |
| inchikey | IOCQJSHXSOWYCI-NUBCRITNSA-N |