The White City TS2 with extra amine and amine as PT agent -649.706042
DOI: 10.14469/hpc/4590 Metadata
Created: 2018-08-04 07:04
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 732KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | 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/4598 | The "White City Trio": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated). |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -649.706042 |
| inchi | InChI=1S/C3H9NO2.C2H3O2.CH6N/c1-3(5,6)4-2;1-2(3)4;1-2/h4-6H,1-2H3;1H3;1-2H3 |
| inchikey | LQSZYVHNINFDLO-UHFFFAOYSA-N |